3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid

C12H10BrF3N2O3 — CID 106216335

IUPAC3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1Br)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H10BrF3N2O3/c13-7-5-6(9(19)20)1-2-8(7)17-10(21)18-11(3-4-11)12(14,15)16/h1-2,5H,3-4H2,(H,19,20)(H2,17,18,21)
InChIKeyNYQFBCVGBVXJMS-UHFFFAOYSA-N
MW367.12 g/mol
LogP3.36
Rot. Bonds3

About 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid

3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid (PubChem CID 106216335) has the molecular formula C12H10BrF3N2O3 and a molecular weight of 367.12 g/mol. Its IUPAC name is 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
PubChem CID106216335
Molecular FormulaC12H10BrF3N2O3
Molecular Weight367.12 g/mol
Exact Mass365.98
IUPAC Name3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1Br)NC1(C(F)(F)F)CC1
InChIInChI=1S/C12H10BrF3N2O3/c13-7-5-6(9(19)20)1-2-8(7)17-10(21)18-11(3-4-11)12(14,15)16/h1-2,5H,3-4H2,(H,19,20)(H2,17,18,21)
InChIKeyNYQFBCVGBVXJMS-UHFFFAOYSA-N
XLogP3.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216368
3-bromo-5-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216302
2-methyl-6-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid
CID 106216351
4-bromo-3-(trifluoromethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 103808061
3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
4-[[(2S)-2-aminopropanoyl]amino]-3-bromobenzoic acid
CID 78992135
3-bromo-4-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702612
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
CID 113485748
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
3-bromo-4-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]benzoic acid
CID 103206033
3-bromo-4-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 104763906

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid (CID 106216335) is 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1Br)NC1(C(F)(F)F)CC1.
What is the InChIKey of 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
The InChIKey is NYQFBCVGBVXJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O3/c13-7-5-6(9(19)20)1-2-8(7)17-10(21)18-11(3-4-11)12(14,15)16/h1-2,5H,3-4H2,(H,19,20)(H2,17,18,21).
What are the key properties of 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid?
3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid has a molecular weight of 367.12 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 106216335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).