2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid

C12H11F4NO2 — CID 55010433

IUPAC2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H11F4NO2/c13-7-1-4-10(9(5-7)11(18)19)17(8-2-3-8)6-12(14,15)16/h1,4-5,8H,2-3,6H2,(H,18,19)
InChIKeyIIGQLAGCUGLQBX-UHFFFAOYSA-N
MW277.22 g/mol
LogP3.06
Rot. Bonds4

About 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid

2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid (PubChem CID 55010433) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid
PubChem CID55010433
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Name2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H11F4NO2/c13-7-1-4-10(9(5-7)11(18)19)17(8-2-3-8)6-12(14,15)16/h1,4-5,8H,2-3,6H2,(H,18,19)
InChIKeyIIGQLAGCUGLQBX-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
CID 61434471
5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 55010527
2-(2-aminoethyl)-N-cyclopropyl-4-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 55236190
1-[4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorophenyl]ethanone
CID 55010756
1-N-cyclopropyl-2-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 55011299
5-bromo-2-methyl-3-[oxan-4-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 70872356
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929868
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62701161
2-[cyclopropyl(piperidin-4-ylmethyl)amino]-5-fluorobenzamide
CID 79703797
2-[ethyl(ethylsulfonyl)amino]-5-fluorobenzoic acid
CID 165485905
ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
CID 63672880

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid (CID 55010433) is 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1N(CC(F)(F)F)C1CC1.
What is the InChIKey of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid?
The InChIKey is IIGQLAGCUGLQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2/c13-7-1-4-10(9(5-7)11(18)19)17(8-2-3-8)6-12(14,15)16/h1,4-5,8H,2-3,6H2,(H,18,19).
What are the key properties of 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid?
2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid has a molecular weight of 277.22 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 55010433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).