2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene

C25H35F3 — CID 118316622

IUPAC2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene
SMILESCc1ccc(C2CCC(C3CCC(CC/C=C/CCF)CC3)CC2)c(F)c1F
InChIInChI=1S/C25H35F3/c1-18-7-16-23(25(28)24(18)27)22-14-12-21(13-15-22)20-10-8-19(9-11-20)6-4-2-3-5-17-26/h2-3,7,16,19-22H,4-6,8-15,17H2,1H3/b3-2+
InChIKeyCIFWWOVZFQHICW-NSCUHMNNSA-N
MW392.55 g/mol
LogP8.05
Rot. Bonds7

About 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene

2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene (PubChem CID 118316622) has the molecular formula C25H35F3 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene
PubChem CID118316622
Molecular FormulaC25H35F3
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene
SMILESCc1ccc(C2CCC(C3CCC(CC/C=C/CCF)CC3)CC2)c(F)c1F
InChIInChI=1S/C25H35F3/c1-18-7-16-23(25(28)24(18)27)22-14-12-21(13-15-22)20-10-8-19(9-11-20)6-4-2-3-5-17-26/h2-3,7,16,19-22H,4-6,8-15,17H2,1H3/b3-2+
InChIKeyCIFWWOVZFQHICW-NSCUHMNNSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 67730829
[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexyl]methanol
CID 58058777
1,2-difluoro-3-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 134365576
1-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 170391070
2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868866
2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium
CID 173489359
4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-ol
CID 58453704
1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161638
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene (CID 118316622) is 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene is Cc1ccc(C2CCC(C3CCC(CC/C=C/CCF)CC3)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene?
The InChIKey is CIFWWOVZFQHICW-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H35F3/c1-18-7-16-23(25(28)24(18)27)22-14-12-21(13-15-22)20-10-8-19(9-11-20)6-4-2-3-5-17-26/h2-3,7,16,19-22H,4-6,8-15,17H2,1H3/b3-2+.
What are the key properties of 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene?
2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene has a molecular weight of 392.55 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene is sourced from PubChem (CID 118316622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).