(3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene

C8H12ClF — CID 145162044

IUPAC(3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene
SMILESC=C/C(C)=C(/F)CCCCl
InChIInChI=1S/C8H12ClF/c1-3-7(2)8(10)5-4-6-9/h3H,1,4-6H2,2H3/b8-7+
InChIKeyHDIPJDXXAFPSBS-BQYQJAHWSA-N
MW162.63 g/mol
LogP3.43
Rot. Bonds4

About (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene

(3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene (PubChem CID 145162044) has the molecular formula C8H12ClF and a molecular weight of 162.63 g/mol. Its IUPAC name is (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene.

Molecular Properties

Compound Name(3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene
PubChem CID145162044
Molecular FormulaC8H12ClF
Molecular Weight162.63 g/mol
Exact Mass162.06
IUPAC Name(3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene
SMILESC=C/C(C)=C(/F)CCCCl
InChIInChI=1S/C8H12ClF/c1-3-7(2)8(10)5-4-6-9/h3H,1,4-6H2,2H3/b8-7+
InChIKeyHDIPJDXXAFPSBS-BQYQJAHWSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.63
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene?
The IUPAC name of (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene (CID 145162044) is (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene.
What is the SMILES notation for (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene?
The canonical SMILES for (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene is C=C/C(C)=C(/F)CCCCl.
What is the InChIKey of (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene?
The InChIKey is HDIPJDXXAFPSBS-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H12ClF/c1-3-7(2)8(10)5-4-6-9/h3H,1,4-6H2,2H3/b8-7+.
What are the key properties of (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene?
(3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene has a molecular weight of 162.63 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-chloro-4-fluoro-3-methylhepta-1,3-diene is sourced from PubChem (CID 145162044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).