(3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene

C13H22F2O — CID 163744956

IUPAC(3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene
SMILESCC(C)C[C@H]1C=CC(OC(C)(F)F)C[C@@H]1C
InChIInChI=1S/C13H22F2O/c1-9(2)7-11-5-6-12(8-10(11)3)16-13(4,14)15/h5-6,9-12H,7-8H2,1-4H3/t10-,11+,12?/m0/s1
InChIKeyLLAJTHOYUQPVJA-WIKAKEFZSA-N
MW232.31 g/mol
LogP4.24
Rot. Bonds4

About (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene

(3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene (PubChem CID 163744956) has the molecular formula C13H22F2O and a molecular weight of 232.31 g/mol. Its IUPAC name is (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene.

Molecular Properties

Compound Name(3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene
PubChem CID163744956
Molecular FormulaC13H22F2O
Molecular Weight232.31 g/mol
Exact Mass232.16
IUPAC Name(3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene
SMILESCC(C)C[C@H]1C=CC(OC(C)(F)F)C[C@@H]1C
InChIInChI=1S/C13H22F2O/c1-9(2)7-11-5-6-12(8-10(11)3)16-13(4,14)15/h5-6,9-12H,7-8H2,1-4H3/t10-,11+,12?/m0/s1
InChIKeyLLAJTHOYUQPVJA-WIKAKEFZSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,4aS,8aR)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 100982633
cis-3-Ethoxy-p-menth-1-ene
CID 85842332
(2S,4S,4aS,8aS)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 15484403
3-(2,2,2-Trifluoro-1-prop-2-enoxyethyl)cyclohexene
CID 86077588
3-(1-Cyclohex-2-en-1-yloxy-2,2,2-trifluoroethyl)cyclohexene
CID 86077592
[(Z,1S)-1-(2-methylprop-2-enoxy)but-2-enyl]cyclohexane
CID 11858809
2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
5-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-2-[(E)-3-methoxyprop-1-enyl]oxane
CID 20599877
5-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]oxane
CID 20599893
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599939
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene?
The IUPAC name of (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene (CID 163744956) is (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene.
What is the SMILES notation for (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene?
The canonical SMILES for (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene is CC(C)C[C@H]1C=CC(OC(C)(F)F)C[C@@H]1C.
What is the InChIKey of (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene?
The InChIKey is LLAJTHOYUQPVJA-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H22F2O/c1-9(2)7-11-5-6-12(8-10(11)3)16-13(4,14)15/h5-6,9-12H,7-8H2,1-4H3/t10-,11+,12?/m0/s1.
What are the key properties of (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene?
(3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene has a molecular weight of 232.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-(1,1-difluoroethoxy)-4-methyl-3-(2-methylpropyl)cyclohexene is sourced from PubChem (CID 163744956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).