2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid

C14H13F3O3 — CID 146004587

IUPAC2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H13F3O3/c15-10-5-7(6-11(16)12(10)17)13(18)8-3-1-2-4-9(8)14(19)20/h5-6,8-9H,1-4H2,(H,19,20)
InChIKeyDDQAOBDDEQSPAU-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.18
Rot. Bonds3

About 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid

2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 146004587) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
PubChem CID146004587
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H13F3O3/c15-10-5-7(6-11(16)12(10)17)13(18)8-3-1-2-4-9(8)14(19)20/h5-6,8-9H,1-4H2,(H,19,20)
InChIKeyDDQAOBDDEQSPAU-UHFFFAOYSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic 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-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004288
cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 24722440
cyclopropyl-(3,4,5-trifluorophenyl)methanone
CID 24724112
2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid
CID 103301548
2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
CID 53411598
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
cis-(1R,2S)-2-[4-(3,4,5-trifluorophenyl)triazol-1-yl]cyclohexane-1-carboxylic acid
CID 167982675
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 95003995
trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722438

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid (CID 146004587) is 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is DDQAOBDDEQSPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c15-10-5-7(6-11(16)12(10)17)13(18)8-3-1-2-4-9(8)14(19)20/h5-6,8-9H,1-4H2,(H,19,20).
What are the key properties of 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid?
2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146004587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).