1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane

C31H48F2 — CID 20654348

IUPAC1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane
SMILESC/C=C/C1CCC(/C=C/C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H48F2/c1-2-3-23-4-6-24(7-5-23)8-9-25-10-14-27(15-11-25)29-18-20-30(21-19-29)28-16-12-26(13-17-28)22-31(32)33/h2-3,8-9,22-30H,4-7,10-21H2,1H3/b3-2+,9-8+
InChIKeyNMLHKAIQLIYTRZ-VHYPUYLQSA-N
MW458.72 g/mol
LogP10.12
Rot. Bonds6

About 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane

1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane (PubChem CID 20654348) has the molecular formula C31H48F2 and a molecular weight of 458.72 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane
PubChem CID20654348
Molecular FormulaC31H48F2
Molecular Weight458.72 g/mol
Exact Mass458.37
IUPAC Name1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane
SMILESC/C=C/C1CCC(/C=C/C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CC1
InChIInChI=1S/C31H48F2/c1-2-3-23-4-6-24(7-5-23)8-9-25-10-14-27(15-11-25)29-18-20-30(21-19-29)28-16-12-26(13-17-28)22-31(32)33/h2-3,8-9,22-30H,4-7,10-21H2,1H3/b3-2+,9-8+
InChIKeyNMLHKAIQLIYTRZ-VHYPUYLQSA-N
XLogP10.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane with MolForge

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Related Compounds

1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane
CID 15451730
1-(2-fluoroethyl)-4-[4-[(E)-3-fluoroprop-1-enyl]cyclohexyl]cyclohexane
CID 18343973
1-(2-fluoroethyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 18344042
1-[(E)-4-fluorobut-1-enyl]-4-[4-(2-fluoroethyl)cyclohexyl]cyclohexane
CID 18344060
1,2,3-Trifluoro-3-(4-heptylcyclohexyl)cyclohexa-1,4-diene
CID 18702610
1,6-Difluoro-6-(4-heptylcyclohexyl)cyclohexa-1,4-diene
CID 18940005
1,6-Difluoro-6-[2-(4-heptylcyclohexyl)ethyl]cyclohexa-1,4-diene
CID 18940109
1-[(E)-4-fluorobut-1-enyl]-4-(4-methylcyclohexyl)cyclohexane
CID 19695217
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 19695219
1-[(E)-4-fluorobut-1-enyl]-4-(4-nonylcyclohexyl)cyclohexane
CID 19695255
1-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 19695265
1-[(E)-4-fluorobut-1-enyl]-4-(4-hexylcyclohexyl)cyclohexane
CID 19695278

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane (CID 20654348) is 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane is C/C=C/C1CCC(/C=C/C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CC1.
What is the InChIKey of 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane?
The InChIKey is NMLHKAIQLIYTRZ-VHYPUYLQSA-N. The full InChI is InChI=1S/C31H48F2/c1-2-3-23-4-6-24(7-5-23)8-9-25-10-14-27(15-11-25)29-18-20-30(21-19-29)28-16-12-26(13-17-28)22-31(32)33/h2-3,8-9,22-30H,4-7,10-21H2,1H3/b3-2+,9-8+.
What are the key properties of 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane?
1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane has a molecular weight of 458.72 g/mol, XLogP of 10.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethenyl)cyclohexyl]-4-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 20654348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).