2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

C16H12F3NO3 — CID 24823425

IUPAC2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C16H12F3NO3/c1-9-5-6-10(7-13(9)15(22)23)14(21)20-12-4-2-3-11(8-12)16(17,18)19/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyFDQNGMZKIUOERJ-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.96
Rot. Bonds3

About 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (PubChem CID 24823425) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
PubChem CID24823425
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C16H12F3NO3/c1-9-5-6-10(7-13(9)15(22)23)14(21)20-12-4-2-3-11(8-12)16(17,18)19/h2-8H,1H3,(H,20,21)(H,22,23)
InChIKeyFDQNGMZKIUOERJ-UHFFFAOYSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609
4-hydroxy-3-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 103955327
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-[(4-bromobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791205
3-methyl-4-propyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 165142528
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
3-(3-aminophenyl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 69043668
4-methyl-3-piperidin-1-ylsulfonyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4798285
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (CID 24823425) is 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is FDQNGMZKIUOERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-9-5-6-10(7-13(9)15(22)23)14(21)20-12-4-2-3-11(8-12)16(17,18)19/h2-8H,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 323.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 24823425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).