4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

C15H9F3N2O5 — CID 3942380

IUPAC4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3N2O5/c16-15(17,18)8-2-1-3-9(6-8)19-13(21)12-7-10(20(24)25)4-5-11(12)14(22)23/h1-7H,(H,19,21)(H,22,23)
InChIKeyXPZMVVHBQRBUCU-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.56
Rot. Bonds4

About 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid

4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (PubChem CID 3942380) has the molecular formula C15H9F3N2O5 and a molecular weight of 354.24 g/mol. Its IUPAC name is 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
PubChem CID3942380
Molecular FormulaC15H9F3N2O5
Molecular Weight354.24 g/mol
Exact Mass354.05
IUPAC Name4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9F3N2O5/c16-15(17,18)8-2-1-3-9(6-8)19-13(21)12-7-10(20(24)25)4-5-11(12)14(22)23/h1-7H,(H,19,21)(H,22,23)
InChIKeyXPZMVVHBQRBUCU-UHFFFAOYSA-N
XLogP3.56
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
4-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898
2-[[2-(4-nitrophenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 60589058
5-nitro-N-[3-(trifluoromethyl)phenyl]-1H-indazole-7-carboxamide
CID 5304147
2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
CID 126380677
4-[2-(hydroxycarbamoyl)-4-nitrophenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 158123062
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
2-fluoro-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761389
2-hydroxy-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154341283
N-(3-formylphenyl)-4-nitro-2-(trifluoromethyl)benzamide
CID 89152402

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid (CID 3942380) is 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is XPZMVVHBQRBUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O5/c16-15(17,18)8-2-1-3-9(6-8)19-13(21)12-7-10(20(24)25)4-5-11(12)14(22)23/h1-7H,(H,19,21)(H,22,23).
What are the key properties of 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid?
4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 354.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 3942380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).