3-(trifluoromethylcarbamoylamino)benzoic acid

C9H7F3N2O3 — CID 108865792

IUPAC3-(trifluoromethylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC(F)(F)F
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)14-8(17)13-6-3-1-2-5(4-6)7(15)16/h1-4H,(H,15,16)(H2,13,14,17)
InChIKeyWPYDOZOJBPFNDN-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.03
Rot. Bonds2

About 3-(trifluoromethylcarbamoylamino)benzoic acid

3-(trifluoromethylcarbamoylamino)benzoic acid (PubChem CID 108865792) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is 3-(trifluoromethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(trifluoromethylcarbamoylamino)benzoic acid
PubChem CID108865792
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Name3-(trifluoromethylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)NC(F)(F)F
InChIInChI=1S/C9H7F3N2O3/c10-9(11,12)14-8(17)13-6-3-1-2-5(4-6)7(15)16/h1-4H,(H,15,16)(H2,13,14,17)
InChIKeyWPYDOZOJBPFNDN-UHFFFAOYSA-N
XLogP2.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(trifluoromethylamino)benzoic acid;hydrofluoride
CID 70504722
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid
CID 139741227
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
3-[(4-carboxyphenyl)sulfonylcarbamoylamino]benzoic acid
CID 67689282
3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
CID 115521483
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3-[(2,4-difluorophenyl)carbamoylamino]benzoic acid
CID 6464794
3-[(2,3,4-trifluorophenyl)carbamoylamino]benzoic acid
CID 108892424
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(trifluoromethylcarbamoylamino)benzoic acid (CID 108865792) is 3-(trifluoromethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(trifluoromethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(trifluoromethylcarbamoylamino)benzoic acid is O=C(Nc1cccc(C(=O)O)c1)NC(F)(F)F.
What is the InChIKey of 3-(trifluoromethylcarbamoylamino)benzoic acid?
The InChIKey is WPYDOZOJBPFNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c10-9(11,12)14-8(17)13-6-3-1-2-5(4-6)7(15)16/h1-4H,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(trifluoromethylcarbamoylamino)benzoic acid?
3-(trifluoromethylcarbamoylamino)benzoic acid has a molecular weight of 248.16 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 108865792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).