2-(trifluoromethyl)-1H-1,3-benzodiazole-4-carboxylic acid

2-(trifluoromethyl)-1H-1,3-benzodiazole-4-carboxylic acid

CAS: 6866-57-5

Formula: C9H5F3N2O2

SMILES: OC(=O)C1=C2N=C(NC2=CC=C1)C(F)(F)F

IUPAC: 2-(trifluoromethyl)-1H-1,3-benzodiazole-4-carboxylic acid

InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)8-13-5-3-1-2-4(7(15)16)6(5)14-8/h1-3H,(H,13,14)(H,15,16)

Composition: C (46.97%), H (2.19%), F (24.76%), N (12.17%), O (13.90%)

Molar Mass: 230.146

Atom Count: 21

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	230.030311898
Formal Charge	0
FSP3	0.11
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	HYGKNIWVMZCKJL-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.68
Topological Polar Surface Area	65.98
Polarizability	18.26
Ring Count	2
Rotatable Bond Count	2

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