1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene

C13H16ClF — CID 167672107

IUPAC1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene
SMILESCC/C(C)=C/CCc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClF/c1-3-10(2)6-4-7-11-12(14)8-5-9-13(11)15/h5-6,8-9H,3-4,7H2,1-2H3/b10-6+
InChIKeyUGQPWQYSHYKFDW-UXBLZVDNSA-N
MW226.72 g/mol
LogP4.77
Rot. Bonds4

About 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene

1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene (PubChem CID 167672107) has the molecular formula C13H16ClF and a molecular weight of 226.72 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene
PubChem CID167672107
Molecular FormulaC13H16ClF
Molecular Weight226.72 g/mol
Exact Mass226.09
IUPAC Name1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene
SMILESCC/C(C)=C/CCc1c(F)cccc1Cl
InChIInChI=1S/C13H16ClF/c1-3-10(2)6-4-7-11-12(14)8-5-9-13(11)15/h5-6,8-9H,3-4,7H2,1-2H3/b10-6+
InChIKeyUGQPWQYSHYKFDW-UXBLZVDNSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.72
LogP ≤ 54.77
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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene (CID 167672107) is 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene is CC/C(C)=C/CCc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene?
The InChIKey is UGQPWQYSHYKFDW-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H16ClF/c1-3-10(2)6-4-7-11-12(14)8-5-9-13(11)15/h5-6,8-9H,3-4,7H2,1-2H3/b10-6+.
What are the key properties of 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene?
1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene has a molecular weight of 226.72 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-[(E)-4-methylhex-3-enyl]benzene is sourced from PubChem (CID 167672107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).