4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid

C15H10F4N2O3 — CID 68919039

IUPAC4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H10F4N2O3/c16-9-3-6-12(11(7-9)15(17,18)19)21-14(24)20-10-4-1-8(2-5-10)13(22)23/h1-7H,(H,22,23)(H2,20,21,24)
InChIKeyHWLVUPNDJREOEX-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.19
Rot. Bonds3

About 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid

4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid (PubChem CID 68919039) has the molecular formula C15H10F4N2O3 and a molecular weight of 342.25 g/mol. Its IUPAC name is 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
PubChem CID68919039
Molecular FormulaC15H10F4N2O3
Molecular Weight342.25 g/mol
Exact Mass342.06
IUPAC Name4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H10F4N2O3/c16-9-3-6-12(11(7-9)15(17,18)19)21-14(24)20-10-4-1-8(2-5-10)13(22)23/h1-7H,(H,22,23)(H2,20,21,24)
InChIKeyHWLVUPNDJREOEX-UHFFFAOYSA-N
XLogP4.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
1-[[5-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 25204153
N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 47093559
N-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 59677530
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
2-chloro-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 83315794
4-[(4-bromophenyl)carbamoylamino]-3-fluorobenzoic acid
CID 63190194
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079192
1-(2-amino-4-fluorophenyl)-3-(4-fluorophenyl)urea
CID 16777898
1-(4-fluorophenyl)-3-[4-[3-(3-methylphenyl)-2-oxopropyl]-2-(trifluoromethyl)phenyl]urea
CID 148858620
1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
CID 16777157

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid (CID 68919039) is 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is HWLVUPNDJREOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O3/c16-9-3-6-12(11(7-9)15(17,18)19)21-14(24)20-10-4-1-8(2-5-10)13(22)23/h1-7H,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid?
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 342.25 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 68919039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).