666262-27-7
2-(3-CYANOANILINO)-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLIC ACID
Name2-(3-CYANOANILINO)-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLIC ACID
1Identification
【Name】
2-(3-CYANOANILINO)-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLIC ACID
【CAS】
【MDL】
MFCD16657329
【English Synonyms】
【Formula】
C13 H7 F3 N4 O2
【MolWeight】
308.218
【Inchi】
InChI=1S/C13H7F3N4O2/c14-13(15,16)10-9(11(21)22)6-18-12(20-10)19-8-3-1-2-7(4-8)5-17/h1-4,6H,(H,21,22)(H,18,19,20)
【InChIKey】
InChIKey=ZRGQAGNAUZVFMG-UHFFFAOYSA-N
【SMILES】
c1cc(cc(c1)Nc2ncc(c(n2)C(F)(F)F)C(=O)O)C#N
【MOL File】
2-(3-CYANOANILINO)-4….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:6
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-(3-CYANOANILINO)-4-(TRIFLUOROMETHYL)PYRIMIDINE-5-CARBOXYLIC ACID.cml