trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate

C14H14FO3- — CID 11921386

IUPACtrans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate
SMILESO=C([O-])[C@@H]1CCCC[C@H]1C(=O)c1ccc(F)cc1
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)/p-1/t11-,12-/m1/s1
InChIKeyRCCIJJKDNJBQIL-VXGBXAGGSA-M
MW249.26 g/mol
LogP1.56
Rot. Bonds3

About trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate

trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate (PubChem CID 11921386) has the molecular formula C14H14FO3- and a molecular weight of 249.26 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate
PubChem CID11921386
Molecular FormulaC14H14FO3-
Molecular Weight249.26 g/mol
Exact Mass249.09
IUPAC Nametrans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate
SMILESO=C([O-])[C@@H]1CCCC[C@H]1C(=O)c1ccc(F)cc1
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)/p-1/t11-,12-/m1/s1
InChIKeyRCCIJJKDNJBQIL-VXGBXAGGSA-M
XLogP1.56
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
(4-fluorophenyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105078684
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035
4-fluorobenzoate;tricyclopentylsulfanium
CID 159401377
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 24722440
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
cyclopentyl 4-fluorobenzoate
CID 579482
trans-(1S,2S)-2-[(3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6592948
3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 53436276
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]cyclohexyl]benzamide
CID 2912791

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate (CID 11921386) is trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate is O=C([O-])[C@@H]1CCCC[C@H]1C(=O)c1ccc(F)cc1.
What is the InChIKey of trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate?
The InChIKey is RCCIJJKDNJBQIL-VXGBXAGGSA-M. 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)/p-1/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate?
trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate has a molecular weight of 249.26 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11921386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).