1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene

C23H32F2 — CID 139724806

IUPAC1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
SMILESC=CCCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H32F2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(24)23(25)16-21/h2,14-20H,1,3-13H2
InChIKeyIAGPCKLNRLBVPZ-UHFFFAOYSA-N
MW346.51 g/mol
LogP7.40
Rot. Bonds6

About 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene

1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene (PubChem CID 139724806) has the molecular formula C23H32F2 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
PubChem CID139724806
Molecular FormulaC23H32F2
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
SMILESC=CCCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H32F2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(24)23(25)16-21/h2,14-20H,1,3-13H2
InChIKeyIAGPCKLNRLBVPZ-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
3-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 59360278
(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid
CID 67643873
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2-difluoro-4-[4-(6-fluorohex-5-enyl)cyclohexyl]benzene
CID 54333398
4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 145235065
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene (CID 139724806) is 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene is C=CCCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene?
The InChIKey is IAGPCKLNRLBVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(24)23(25)16-21/h2,14-20H,1,3-13H2.
What are the key properties of 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene?
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene has a molecular weight of 346.51 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 139724806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).