1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane

C14H24F2 — CID 158566719

IUPAC1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane
SMILESCC(C)(C)/C=C/C1CCC(C(C)(F)F)CC1
InChIInChI=1S/C14H24F2/c1-13(2,3)10-9-11-5-7-12(8-6-11)14(4,15)16/h9-12H,5-8H2,1-4H3/b10-9+
InChIKeyGBTWUHUIADTXMV-MDZDMXLPSA-N
MW230.34 g/mol
LogP5.05
Rot. Bonds2

About 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane

1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane (PubChem CID 158566719) has the molecular formula C14H24F2 and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane
PubChem CID158566719
Molecular FormulaC14H24F2
Molecular Weight230.34 g/mol
Exact Mass230.18
IUPAC Name1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane
SMILESCC(C)(C)/C=C/C1CCC(C(C)(F)F)CC1
InChIInChI=1S/C14H24F2/c1-13(2,3)10-9-11-5-7-12(8-6-11)14(4,15)16/h9-12H,5-8H2,1-4H3/b10-9+
InChIKeyGBTWUHUIADTXMV-MDZDMXLPSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.34
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3,3-dimethylbut-1-enyl]-4-methylcyclohexane
CID 158566713
4-[(E)-3,3-dimethylbut-1-enyl]-1-fluoro-1-methylcyclohexane
CID 158566716
3-[(E)-3,3-dimethylbut-1-enyl]oxolane
CID 118487558
1-(1,1-difluoroethyl)-3-prop-1-enylcyclobutane
CID 123925830
1-ethyl-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]cyclohexane
CID 101139962
2-[4-(1,1-difluoroethyl)cyclohexyl]ethanamine
CID 84772014
4-(1,1-difluoroethyl)piperidine;hydrochloride
CID 84718975
but-2-yne;1,1-difluoroethylcyclohexane
CID 169190593
tert-butylcyclopentane;bis(cyclopentane);1,1-difluoroethylcyclopentane;ethane;hydrate
CID 162282781
5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-(prop-2-enoylamino)pyridine-2-carboxamide
CID 167614275
1-tert-butyl-4-(trifluoromethyl)cyclohexane
CID 23233590
2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180120

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane?
The IUPAC name of 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane (CID 158566719) is 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane.
What is the SMILES notation for 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane?
The canonical SMILES for 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane is CC(C)(C)/C=C/C1CCC(C(C)(F)F)CC1.
What is the InChIKey of 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane?
The InChIKey is GBTWUHUIADTXMV-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H24F2/c1-13(2,3)10-9-11-5-7-12(8-6-11)14(4,15)16/h9-12H,5-8H2,1-4H3/b10-9+.
What are the key properties of 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane?
1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane has a molecular weight of 230.34 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-4-[(E)-3,3-dimethylbut-1-enyl]cyclohexane is sourced from PubChem (CID 158566719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).