4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid

C15H11F3N2O3 — CID 70144203

IUPAC4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
SMILESNC(=O)N(c1ccc(C(=O)O)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)10-2-1-3-12(8-10)20(14(19)23)11-6-4-9(5-7-11)13(21)22/h1-8H,(H2,19,23)(H,21,22)
InChIKeyPMUFCYRHOFJJIN-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.62
Rot. Bonds3

About 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid

4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 70144203) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
PubChem CID70144203
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
SMILESNC(=O)N(c1ccc(C(=O)O)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)10-2-1-3-12(8-10)20(14(19)23)11-6-4-9(5-7-11)13(21)22/h1-8H,(H2,19,23)(H,21,22)
InChIKeyPMUFCYRHOFJJIN-UHFFFAOYSA-N
XLogP3.62
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 18471636
1-[4-[(6-methoxy-3-pyridinyl)oxy]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 162542494
4-[N-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazole-5-carbothioyl)-3-(trifluoromethyl)anilino]benzoic acid
CID 136653884
2-N,2-N-bis[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 53437295
1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 154275423
1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea
CID 70084992
1,1-diphenylurea
CID 174849888
2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 87963755
4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid
CID 87368432
1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 66680683
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
4-methyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 69272720

Frequently Asked Questions

What is the IUPAC name of 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid (CID 70144203) is 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid is NC(=O)N(c1ccc(C(=O)O)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is PMUFCYRHOFJJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-15(17,18)10-2-1-3-12(8-10)20(14(19)23)11-6-4-9(5-7-11)13(21)22/h1-8H,(H2,19,23)(H,21,22).
What are the key properties of 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid?
4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 324.26 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 70144203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).