1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane

C23H40F2 — CID 54163194

IUPAC1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane
SMILESCCCCCC1CCC(C(F)=C(F)C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C23H40F2/c1-3-5-7-9-19-12-16-21(17-13-19)23(25)22(24)20-14-10-18(11-15-20)8-6-4-2/h18-21H,3-17H2,1-2H3
InChIKeyOPVSADPGWNBBJH-UHFFFAOYSA-N
MW354.57 g/mol
LogP8.52
Rot. Bonds9

About 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane

1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane (PubChem CID 54163194) has the molecular formula C23H40F2 and a molecular weight of 354.57 g/mol. Its IUPAC name is 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane
PubChem CID54163194
Molecular FormulaC23H40F2
Molecular Weight354.57 g/mol
Exact Mass354.31
IUPAC Name1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane
SMILESCCCCCC1CCC(C(F)=C(F)C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C23H40F2/c1-3-5-7-9-19-12-16-21(17-13-19)23(25)22(24)20-14-10-18(11-15-20)8-6-4-2/h18-21H,3-17H2,1-2H3
InChIKeyOPVSADPGWNBBJH-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.57
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane?
The IUPAC name of 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane (CID 54163194) is 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane is CCCCCC1CCC(C(F)=C(F)C2CCC(CCCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane?
The InChIKey is OPVSADPGWNBBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F2/c1-3-5-7-9-19-12-16-21(17-13-19)23(25)22(24)20-14-10-18(11-15-20)8-6-4-2/h18-21H,3-17H2,1-2H3.
What are the key properties of 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane?
1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane has a molecular weight of 354.57 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[1,2-difluoro-2-(4-pentylcyclohexyl)ethenyl]cyclohexane is sourced from PubChem (CID 54163194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).