3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene

C9H13ClF2 — CID 123407985

IUPAC3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene
SMILESC=C(C)C(C)(C=CC)C(F)(F)Cl
InChIInChI=1S/C9H13ClF2/c1-5-6-8(4,7(2)3)9(10,11)12/h5-6H,2H2,1,3-4H3
InChIKeyQNPDDXLLNWKYQI-UHFFFAOYSA-N
MW194.65 g/mol
LogP3.98
Rot. Bonds3

About 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene

3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene (PubChem CID 123407985) has the molecular formula C9H13ClF2 and a molecular weight of 194.65 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene
PubChem CID123407985
Molecular FormulaC9H13ClF2
Molecular Weight194.65 g/mol
Exact Mass194.07
IUPAC Name3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene
SMILESC=C(C)C(C)(C=CC)C(F)(F)Cl
InChIInChI=1S/C9H13ClF2/c1-5-6-8(4,7(2)3)9(10,11)12/h5-6H,2H2,1,3-4H3
InChIKeyQNPDDXLLNWKYQI-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.65
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-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 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene?
The IUPAC name of 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene (CID 123407985) is 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene?
The canonical SMILES for 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene is C=C(C)C(C)(C=CC)C(F)(F)Cl.
What is the InChIKey of 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene?
The InChIKey is QNPDDXLLNWKYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2/c1-5-6-8(4,7(2)3)9(10,11)12/h5-6H,2H2,1,3-4H3.
What are the key properties of 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene?
3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene has a molecular weight of 194.65 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-2,3-dimethylhexa-1,4-diene is sourced from PubChem (CID 123407985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).