1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene

C14H18ClF — CID 69240968

IUPAC1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene
SMILESC/C(=C\Cc1ccc(F)cc1)CCCCCl
InChIInChI=1S/C14H18ClF/c1-12(4-2-3-11-15)5-6-13-7-9-14(16)10-8-13/h5,7-10H,2-4,6,11H2,1H3/b12-5+
InChIKeyXVLKCFQTZRBSDM-LFYBBSHMSA-N
MW240.75 g/mol
LogP4.72
Rot. Bonds6

About 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene

1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene (PubChem CID 69240968) has the molecular formula C14H18ClF and a molecular weight of 240.75 g/mol. Its IUPAC name is 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene
PubChem CID69240968
Molecular FormulaC14H18ClF
Molecular Weight240.75 g/mol
Exact Mass240.11
IUPAC Name1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene
SMILESC/C(=C\Cc1ccc(F)cc1)CCCCCl
InChIInChI=1S/C14H18ClF/c1-12(4-2-3-11-15)5-6-13-7-9-14(16)10-8-13/h5,7-10H,2-4,6,11H2,1H3/b12-5+
InChIKeyXVLKCFQTZRBSDM-LFYBBSHMSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene?
The IUPAC name of 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene (CID 69240968) is 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene?
The canonical SMILES for 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene is C/C(=C\Cc1ccc(F)cc1)CCCCCl.
What is the InChIKey of 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene?
The InChIKey is XVLKCFQTZRBSDM-LFYBBSHMSA-N. The full InChI is InChI=1S/C14H18ClF/c1-12(4-2-3-11-15)5-6-13-7-9-14(16)10-8-13/h5,7-10H,2-4,6,11H2,1H3/b12-5+.
What are the key properties of 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene?
1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene has a molecular weight of 240.75 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-7-chloro-3-methylhept-2-enyl]-4-fluorobenzene is sourced from PubChem (CID 69240968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).