1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane

C20H34F2 — CID 134932978

IUPAC1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(CC/C(F)=C\F)CC2)CC1
InChIInChI=1S/C20H34F2/c1-2-3-4-16-5-10-18(11-6-16)19-12-7-17(8-13-19)9-14-20(22)15-21/h15-19H,2-14H2,1H3/b20-15+
InChIKeyMPNACNIBGDYKSF-HMMYKYKNSA-N
MW312.49 g/mol
LogP7.35
Rot. Bonds7

About 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane

1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane (PubChem CID 134932978) has the molecular formula C20H34F2 and a molecular weight of 312.49 g/mol. Its IUPAC name is 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane
PubChem CID134932978
Molecular FormulaC20H34F2
Molecular Weight312.49 g/mol
Exact Mass312.26
IUPAC Name1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(CC/C(F)=C\F)CC2)CC1
InChIInChI=1S/C20H34F2/c1-2-3-4-16-5-10-18(11-6-16)19-12-7-17(8-13-19)9-14-20(22)15-21/h15-19H,2-14H2,1H3/b20-15+
InChIKeyMPNACNIBGDYKSF-HMMYKYKNSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane (CID 134932978) is 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane is CCCCC1CCC(C2CCC(CC/C(F)=C\F)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane?
The InChIKey is MPNACNIBGDYKSF-HMMYKYKNSA-N. The full InChI is InChI=1S/C20H34F2/c1-2-3-4-16-5-10-18(11-6-16)19-12-7-17(8-13-19)9-14-20(22)15-21/h15-19H,2-14H2,1H3/b20-15+.
What are the key properties of 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane?
1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane has a molecular weight of 312.49 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 134932978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).