4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid

C12H12F3NO4 — CID 167943337

IUPAC4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid
SMILESCCCONC(=O)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-2-5-20-16-10(17)8-4-3-7(11(18)19)6-9(8)12(13,14)15/h3-4,6H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyQJXAEKVXNYJNOP-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.47
Rot. Bonds5

About 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid

4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid (PubChem CID 167943337) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid
PubChem CID167943337
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid
SMILESCCCONC(=O)c1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c1-2-5-20-16-10(17)8-4-3-7(11(18)19)6-9(8)12(13,14)15/h3-4,6H,2,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyQJXAEKVXNYJNOP-UHFFFAOYSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(propoxycarbamoyl)-3-(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

4-[[(2R,3S)-2,3-dimethylcyclopropyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
CID 167862856
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
4-[[3-(hydroxymethyl)cyclobutyl]carbamoyl]-3-(trifluoromethyl)benzoic acid
CID 167761744
4-(2,2,3-trifluorobutanoyl)-2-(trifluoromethyl)benzohydrazide
CID 130277544
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
4-[3-(ethylamino)-3-oxopropoxy]-3-(trifluoromethyl)benzoic acid
CID 63320573
4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
CID 64605960
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
4-[1-(1-methylpyrrol-3-yl)ethylcarbamoyl]-3-(trifluoromethyl)benzoic acid
CID 167817555
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709477

Frequently Asked Questions

What is the IUPAC name of 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid (CID 167943337) is 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid is CCCONC(=O)c1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid?
The InChIKey is QJXAEKVXNYJNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-2-5-20-16-10(17)8-4-3-7(11(18)19)6-9(8)12(13,14)15/h3-4,6H,2,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid?
4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid has a molecular weight of 291.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propoxycarbamoyl)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 167943337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).