1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene

C15H17BrClF — CID 81440421

IUPAC1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene
SMILESFc1cc(/C=C(/CCl)C2CCCCC2)ccc1Br
InChIInChI=1S/C15H17BrClF/c16-14-7-6-11(9-15(14)18)8-13(10-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2/b13-8-
InChIKeyVSJKWDGHOWDBGE-JYRVWZFOSA-N
MW331.66 g/mol
LogP5.79
Rot. Bonds3

About 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene

1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene (PubChem CID 81440421) has the molecular formula C15H17BrClF and a molecular weight of 331.66 g/mol. Its IUPAC name is 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene
PubChem CID81440421
Molecular FormulaC15H17BrClF
Molecular Weight331.66 g/mol
Exact Mass330.02
IUPAC Name1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene
SMILESFc1cc(/C=C(/CCl)C2CCCCC2)ccc1Br
InChIInChI=1S/C15H17BrClF/c16-14-7-6-11(9-15(14)18)8-13(10-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2/b13-8-
InChIKeyVSJKWDGHOWDBGE-JYRVWZFOSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene (CID 81440421) is 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene is Fc1cc(/C=C(/CCl)C2CCCCC2)ccc1Br.
What is the InChIKey of 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene?
The InChIKey is VSJKWDGHOWDBGE-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H17BrClF/c16-14-7-6-11(9-15(14)18)8-13(10-17)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2/b13-8-.
What are the key properties of 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene?
1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene has a molecular weight of 331.66 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-3-chloro-2-cyclohexylprop-1-enyl]-2-fluorobenzene is sourced from PubChem (CID 81440421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).