trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate

C15H18F2O2 — CID 156633883

IUPACtrans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(F)(F)C[C@H]1c1ccccc1
InChIInChI=1S/C15H18F2O2/c1-2-19-14(18)12-8-9-15(16,17)10-13(12)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyKPFNTENCLKNCJS-OLZOCXBDSA-N
MW268.30 g/mol
LogP3.77
Rot. Bonds3

About trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate

trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate (PubChem CID 156633883) has the molecular formula C15H18F2O2 and a molecular weight of 268.30 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
PubChem CID156633883
Molecular FormulaC15H18F2O2
Molecular Weight268.30 g/mol
Exact Mass268.13
IUPAC Nametrans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(F)(F)C[C@H]1c1ccccc1
InChIInChI=1S/C15H18F2O2/c1-2-19-14(18)12-8-9-15(16,17)10-13(12)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyKPFNTENCLKNCJS-OLZOCXBDSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid
CID 155163175
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818349
cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
trans-ethyl (1R,2R)-4-hydroxy-2-phenyl-4-(2-trimethylsilylethynyl)cyclohexane-1-carboxylate
CID 162455396
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
ethyl 5,5-difluoro-2-(2-pyridin-2-ylethynyl)cyclohexane-1-carboxylate
CID 118309045
ethyl 2-[2-(4,4-difluorocyclohexyl)-6-methylphenyl]cyclopropane-1-carboxylate
CID 175990547
(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 172618502
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate (CID 156633883) is trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC(F)(F)C[C@H]1c1ccccc1.
What is the InChIKey of trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate?
The InChIKey is KPFNTENCLKNCJS-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18F2O2/c1-2-19-14(18)12-8-9-15(16,17)10-13(12)11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate?
trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate has a molecular weight of 268.30 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 156633883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).