(3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene

C9H12ClF — CID 143011956

IUPAC(3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene
SMILESC=C/C(F)=C(/CCC)C(=C)Cl
InChIInChI=1S/C9H12ClF/c1-4-6-8(7(3)10)9(11)5-2/h5H,2-4,6H2,1H3/b9-8+
InChIKeyDXXPIXKZFSZYEQ-CMDGGOBGSA-N
MW174.65 g/mol
LogP3.95
Rot. Bonds4

About (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene

(3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene (PubChem CID 143011956) has the molecular formula C9H12ClF and a molecular weight of 174.65 g/mol. Its IUPAC name is (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene.

Molecular Properties

Compound Name(3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene
PubChem CID143011956
Molecular FormulaC9H12ClF
Molecular Weight174.65 g/mol
Exact Mass174.06
IUPAC Name(3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene
SMILESC=C/C(F)=C(/CCC)C(=C)Cl
InChIInChI=1S/C9H12ClF/c1-4-6-8(7(3)10)9(11)5-2/h5H,2-4,6H2,1H3/b9-8+
InChIKeyDXXPIXKZFSZYEQ-CMDGGOBGSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene?
The IUPAC name of (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene (CID 143011956) is (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene.
What is the SMILES notation for (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene?
The canonical SMILES for (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene is C=C/C(F)=C(/CCC)C(=C)Cl.
What is the InChIKey of (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene?
The InChIKey is DXXPIXKZFSZYEQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H12ClF/c1-4-6-8(7(3)10)9(11)5-2/h5H,2-4,6H2,1H3/b9-8+.
What are the key properties of (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene?
(3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene has a molecular weight of 174.65 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(1-chloroethenyl)-3-fluorohepta-1,3-diene is sourced from PubChem (CID 143011956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).