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

C15H11F3N2O3 — CID 18471636

IUPAC3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
SMILESNC(=O)N(c1cccc(C(=O)O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)10-4-2-6-12(8-10)20(14(19)23)11-5-1-3-9(7-11)13(21)22/h1-8H,(H2,19,23)(H,21,22)
InChIKeyVGTRYBILCPSSMR-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.62
Rot. Bonds3

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

3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 18471636) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
PubChem CID18471636
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
SMILESNC(=O)N(c1cccc(C(=O)O)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)10-4-2-6-12(8-10)20(14(19)23)11-5-1-3-9(7-11)13(21)22/h1-8H,(H2,19,23)(H,21,22)
InChIKeyVGTRYBILCPSSMR-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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Frequently Asked Questions

What is the IUPAC name of 3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid (CID 18471636) is 3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid is NC(=O)N(c1cccc(C(=O)O)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is VGTRYBILCPSSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-15(17,18)10-4-2-6-12(8-10)20(14(19)23)11-5-1-3-9(7-11)13(21)22/h1-8H,(H2,19,23)(H,21,22).
What are the key properties of 3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid?
3-[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 3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 18471636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).