cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid

C14H15FO3 — CID 2725092

IUPACcis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(c1ccc(F)cc1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H15FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h5-8,11-12H,1-4H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyRCCIJJKDNJBQIL-NWDGAFQWSA-N
MW250.27 g/mol
LogP2.90
Rot. Bonds3

About cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 2725092) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
PubChem CID2725092
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Namecis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
SMILESO=C(c1ccc(F)cc1)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H15FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h5-8,11-12H,1-4H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyRCCIJJKDNJBQIL-NWDGAFQWSA-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

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Related Compounds

trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate
CID 11921386
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 24722440
(4-fluorophenyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105078684
2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
CID 53411598
trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722438
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004288
2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004587
2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
CID 78068369
3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 53436276
3-(4-fluorobenzoyl)cyclopentane-1-carboxylic acid
CID 53436277

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid (CID 2725092) is cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid is O=C(c1ccc(F)cc1)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is RCCIJJKDNJBQIL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H15FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h5-8,11-12H,1-4H2,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-(4-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 cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2725092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).