4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid

C14H8F3N3O2 — CID 155436745

IUPAC4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid
SMILES[N-]=[N+]=Nc1cccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)12-7-9(4-5-11(12)13(21)22)8-2-1-3-10(6-8)19-20-18/h1-7H,(H,21,22)
InChIKeyXLPMVLZZZZIAMG-UHFFFAOYSA-N
MW307.23 g/mol
LogP5.01
Rot. Bonds3

About 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid

4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 155436745) has the molecular formula C14H8F3N3O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid
PubChem CID155436745
Molecular FormulaC14H8F3N3O2
Molecular Weight307.23 g/mol
Exact Mass307.06
IUPAC Name4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid
SMILES[N-]=[N+]=Nc1cccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)12-7-9(4-5-11(12)13(21)22)8-2-1-3-10(6-8)19-20-18/h1-7H,(H,21,22)
InChIKeyXLPMVLZZZZIAMG-UHFFFAOYSA-N
XLogP5.01
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.23
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
2-(3-azidophenyl)quinoline-4-carboxylic acid
CID 169325154
2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid
CID 155446838
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
4-(3-chloro-5-fluorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333287
3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid
CID 175209230
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid
CID 169326686
1-azido-3-(4-phenylmethoxyphenyl)benzene
CID 169326217
4-azido-1-chloro-2-(trifluoromethyl)benzene
CID 43154616
4-(2,5-dichlorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333223

Frequently Asked Questions

What is the IUPAC name of 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid (CID 155436745) is 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid is [N-]=[N+]=Nc1cccc(-c2ccc(C(=O)O)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is XLPMVLZZZZIAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2/c15-14(16,17)12-7-9(4-5-11(12)13(21)22)8-2-1-3-10(6-8)19-20-18/h1-7H,(H,21,22).
What are the key properties of 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid?
4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 307.23 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155436745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).