1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene

C17H21F3O — CID 139673871

IUPAC1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene
SMILESFCC/C=C/C1CCC(c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C17H21F3O/c18-11-2-1-4-13-7-9-14(10-8-13)15-5-3-6-16(12-15)21-17(19)20/h1,3-6,12-14,17H,2,7-11H2/b4-1+
InChIKeyORILADUBPIUMAO-DAFODLJHSA-N
MW298.35 g/mol
LogP5.48
Rot. Bonds6

About 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene

1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene (PubChem CID 139673871) has the molecular formula C17H21F3O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene
PubChem CID139673871
Molecular FormulaC17H21F3O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene
SMILESFCC/C=C/C1CCC(c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C17H21F3O/c18-11-2-1-4-13-7-9-14(10-8-13)15-5-3-6-16(12-15)21-17(19)20/h1,3-6,12-14,17H,2,7-11H2/b4-1+
InChIKeyORILADUBPIUMAO-DAFODLJHSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene?
The IUPAC name of 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene (CID 139673871) is 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene is FCC/C=C/C1CCC(c2cccc(OC(F)F)c2)CC1.
What is the InChIKey of 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene?
The InChIKey is ORILADUBPIUMAO-DAFODLJHSA-N. The full InChI is InChI=1S/C17H21F3O/c18-11-2-1-4-13-7-9-14(10-8-13)15-5-3-6-16(12-15)21-17(19)20/h1,3-6,12-14,17H,2,7-11H2/b4-1+.
What are the key properties of 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene?
1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene has a molecular weight of 298.35 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-3-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]benzene is sourced from PubChem (CID 139673871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).