trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid

C14H15FO3 — CID 24722440

IUPACtrans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)c1cccc(F)c1
InChIInChI=1S/C14H15FO3/c15-10-5-3-4-9(8-10)13(16)11-6-1-2-7-12(11)14(17)18/h3-5,8,11-12H,1-2,6-7H2,(H,17,18)/t11-,12-/m1/s1
InChIKeyYJIFMHRCDUOGST-VXGBXAGGSA-N
MW250.27 g/mol
LogP2.90
Rot. Bonds3

About trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 24722440) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid
PubChem CID24722440
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Nametrans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)c1cccc(F)c1
InChIInChI=1S/C14H15FO3/c15-10-5-3-4-9(8-10)13(16)11-6-1-2-7-12(11)14(17)18/h3-5,8,11-12H,1-2,6-7H2,(H,17,18)/t11-,12-/m1/s1
InChIKeyYJIFMHRCDUOGST-VXGBXAGGSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1R,2R)-2-(3-fluorobenzoyl)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

cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
(3-fluorophenyl)-(2-methylcyclopropyl)methanone
CID 65421676
cyclohexyl-(3-fluorophenyl)methanone
CID 24724195
2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004288
2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004587
cyclohexane-1,2-dicarboxylic acid;diphenylmethanone
CID 175435053
1-amino-2-(3-fluorobenzoyl)cyclopropane-1-carboxylic acid
CID 54496453
trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722438
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
CID 78068369
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid (CID 24722440) is trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1C(=O)c1cccc(F)c1.
What is the InChIKey of trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is YJIFMHRCDUOGST-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H15FO3/c15-10-5-3-4-9(8-10)13(16)11-6-1-2-7-12(11)14(17)18/h3-5,8,11-12H,1-2,6-7H2,(H,17,18)/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 250.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24722440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).