1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane

C17H28F2 — CID 19842835

IUPAC1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(CCC=C(F)F)CC2)CC1
InChIInChI=1S/C17H28F2/c1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(18)19/h4,13-16H,2-3,5-12H2,1H3
InChIKeyKJNWAJBLTVRWQM-UHFFFAOYSA-N
MW270.41 g/mol
LogP6.18
Rot. Bonds4

About 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane

1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane (PubChem CID 19842835) has the molecular formula C17H28F2 and a molecular weight of 270.41 g/mol. Its IUPAC name is 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane
PubChem CID19842835
Molecular FormulaC17H28F2
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane
SMILESCC1CCC(C2CCC(CCC=C(F)F)CC2)CC1
InChIInChI=1S/C17H28F2/c1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(18)19/h4,13-16H,2-3,5-12H2,1H3
InChIKeyKJNWAJBLTVRWQM-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.41
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane?
The IUPAC name of 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane (CID 19842835) is 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane?
The canonical SMILES for 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane is CC1CCC(C2CCC(CCC=C(F)F)CC2)CC1.
What is the InChIKey of 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane?
The InChIKey is KJNWAJBLTVRWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2/c1-13-5-9-15(10-6-13)16-11-7-14(8-12-16)3-2-4-17(18)19/h4,13-16H,2-3,5-12H2,1H3.
What are the key properties of 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane?
1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane has a molecular weight of 270.41 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobut-3-enyl)-4-(4-methylcyclohexyl)cyclohexane is sourced from PubChem (CID 19842835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).