1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene

C12H13ClF2O — CID 79334225

IUPAC1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
SMILESCCC(=Cc1ccccc1OC(F)F)CCl
InChIInChI=1S/C12H13ClF2O/c1-2-9(8-13)7-10-5-3-4-6-11(10)16-12(14)15/h3-7,12H,2,8H2,1H3
InChIKeyFPXIAIMUVJREAQ-UHFFFAOYSA-N
MW246.68 g/mol
LogP4.32
Rot. Bonds5

About 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene

1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene (PubChem CID 79334225) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
PubChem CID79334225
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
SMILESCCC(=Cc1ccccc1OC(F)F)CCl
InChIInChI=1S/C12H13ClF2O/c1-2-9(8-13)7-10-5-3-4-6-11(10)16-12(14)15/h3-7,12H,2,8H2,1H3
InChIKeyFPXIAIMUVJREAQ-UHFFFAOYSA-N
XLogP4.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene 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 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene?
The IUPAC name of 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene (CID 79334225) is 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene.
What is the SMILES notation for 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene?
The canonical SMILES for 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene is CCC(=Cc1ccccc1OC(F)F)CCl.
What is the InChIKey of 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene?
The InChIKey is FPXIAIMUVJREAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O/c1-2-9(8-13)7-10-5-3-4-6-11(10)16-12(14)15/h3-7,12H,2,8H2,1H3.
What are the key properties of 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene?
1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene has a molecular weight of 246.68 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene is sourced from PubChem (CID 79334225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).