2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene

C12H16F2 — CID 166976495

IUPAC2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene
SMILESC=CC(F)(F)C1=CC(C)C(CC)C=C1
InChIInChI=1S/C12H16F2/c1-4-10-6-7-11(8-9(10)3)12(13,14)5-2/h5-10H,2,4H2,1,3H3
InChIKeyKXESUFOCJQRKJZ-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.97
Rot. Bonds3

About 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene

2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene (PubChem CID 166976495) has the molecular formula C12H16F2 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene
PubChem CID166976495
Molecular FormulaC12H16F2
Molecular Weight198.26 g/mol
Exact Mass198.12
IUPAC Name2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene
SMILESC=CC(F)(F)C1=CC(C)C(CC)C=C1
InChIInChI=1S/C12H16F2/c1-4-10-6-7-11(8-9(10)3)12(13,14)5-2/h5-10H,2,4H2,1,3H3
InChIKeyKXESUFOCJQRKJZ-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-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 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene?
The IUPAC name of 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene (CID 166976495) is 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene is C=CC(F)(F)C1=CC(C)C(CC)C=C1.
What is the InChIKey of 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene?
The InChIKey is KXESUFOCJQRKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2/c1-4-10-6-7-11(8-9(10)3)12(13,14)5-2/h5-10H,2,4H2,1,3H3.
What are the key properties of 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene?
2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene has a molecular weight of 198.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroprop-2-enyl)-5-ethyl-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 166976495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).