cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate

C14H16F2O2 — CID 156900270

IUPACcis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CC[C@@H]1c1ccccc1
InChIInChI=1S/C14H16F2O2/c1-18-13(17)12-9-14(15,16)8-7-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyRLTILZHPUPTXAS-VXGBXAGGSA-N
MW254.28 g/mol
LogP3.38
Rot. Bonds2

About cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate

cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate (PubChem CID 156900270) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
PubChem CID156900270
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Namecis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CC[C@@H]1c1ccccc1
InChIInChI=1S/C14H16F2O2/c1-18-13(17)12-9-14(15,16)8-7-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m1/s1
InChIKeyRLTILZHPUPTXAS-VXGBXAGGSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid
CID 155163175
trans-ethyl (1R,2R)-4,4-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156633883
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612
methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate
CID 118309004
methyl 1-oxido-4-phenylpiperidine-3-carboxylate
CID 87687004
ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818349
cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 137392124
cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118309432

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate (CID 156900270) is cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate is COC(=O)[C@@H]1CC(F)(F)CC[C@@H]1c1ccccc1.
What is the InChIKey of cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate?
The InChIKey is RLTILZHPUPTXAS-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-18-13(17)12-9-14(15,16)8-7-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate?
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 156900270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).