4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene

C29H41F3 — CID 70797561

IUPAC4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene
SMILESCC/C=C/C1CCC(c2ccc(C3CCC(C4CCC(C(F)F)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C29H41F3/c1-2-3-4-20-5-7-23(8-6-20)26-17-18-27(28(30)19-26)24-13-9-21(10-14-24)22-11-15-25(16-12-22)29(31)32/h3-4,17-25,29H,2,5-16H2,1H3/b4-3+
InChIKeyGBVDBGTXOLISEY-ONEGZZNKSA-N
MW446.64 g/mol
LogP9.41
Rot. Bonds6

About 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene

4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene (PubChem CID 70797561) has the molecular formula C29H41F3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene
PubChem CID70797561
Molecular FormulaC29H41F3
Molecular Weight446.64 g/mol
Exact Mass446.32
IUPAC Name4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene
SMILESCC/C=C/C1CCC(c2ccc(C3CCC(C4CCC(C(F)F)CC4)CC3)c(F)c2)CC1
InChIInChI=1S/C29H41F3/c1-2-3-4-20-5-7-23(8-6-20)26-17-18-27(28(30)19-26)24-13-9-21(10-14-24)22-11-15-25(16-12-22)29(31)32/h3-4,17-25,29H,2,5-16H2,1H3/b4-3+
InChIKeyGBVDBGTXOLISEY-ONEGZZNKSA-N
XLogP9.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene with MolForge

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Related Compounds

5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[2-[2-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]ethoxy]ethyl]-1,3-difluorobenzene
CID 140976283
1,2-difluoro-4-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 22915776
5-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2-[3-[3-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]cyclohexyl]-2,6-difluorophenyl]propoxy]propyl]-1,3-difluorobenzene
CID 140976244
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 59638896
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluoro-1-[4-(3-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 88993492
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]-1,2-difluorobenzene
CID 19695568
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 20621656
1-[4-[4-[3-fluoro-4-[4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexyl]phenyl]cyclohexyl]cyclohexyl]butan-1-ol
CID 88561973
1,2,3-trifluoro-5-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 19967704
1-(4-but-1-enylcyclohexyl)-4-methylbenzene
CID 123937808

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene?
The IUPAC name of 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene (CID 70797561) is 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene.
What is the SMILES notation for 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene?
The canonical SMILES for 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene is CC/C=C/C1CCC(c2ccc(C3CCC(C4CCC(C(F)F)CC4)CC3)c(F)c2)CC1.
What is the InChIKey of 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene?
The InChIKey is GBVDBGTXOLISEY-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H41F3/c1-2-3-4-20-5-7-23(8-6-20)26-17-18-27(28(30)19-26)24-13-9-21(10-14-24)22-11-15-25(16-12-22)29(31)32/h3-4,17-25,29H,2,5-16H2,1H3/b4-3+.
What are the key properties of 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene?
4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene has a molecular weight of 446.64 g/mol, XLogP of 9.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-but-1-enyl]cyclohexyl]-1-[4-[4-(difluoromethyl)cyclohexyl]cyclohexyl]-2-fluorobenzene is sourced from PubChem (CID 70797561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).