2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene

C11H9Cl2F3 — CID 170499629

IUPAC2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C=CCCCl)cc1Cl
InChIInChI=1S/C11H9Cl2F3/c12-6-2-1-3-8-4-5-9(10(13)7-8)11(14,15)16/h1,3-5,7H,2,6H2
InChIKeyCBECAYCSTKFIEH-UHFFFAOYSA-N
MW269.09 g/mol
LogP5.00
Rot. Bonds3

About 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene

2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene (PubChem CID 170499629) has the molecular formula C11H9Cl2F3 and a molecular weight of 269.09 g/mol. Its IUPAC name is 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene
PubChem CID170499629
Molecular FormulaC11H9Cl2F3
Molecular Weight269.09 g/mol
Exact Mass268.00
IUPAC Name2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C=CCCCl)cc1Cl
InChIInChI=1S/C11H9Cl2F3/c12-6-2-1-3-8-4-5-9(10(13)7-8)11(14,15)16/h1,3-5,7H,2,6H2
InChIKeyCBECAYCSTKFIEH-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.09
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)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 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene (CID 170499629) is 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene is FC(F)(F)c1ccc(C=CCCCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene?
The InChIKey is CBECAYCSTKFIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3/c12-6-2-1-3-8-4-5-9(10(13)7-8)11(14,15)16/h1,3-5,7H,2,6H2.
What are the key properties of 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene?
2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene has a molecular weight of 269.09 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-chlorobut-1-enyl)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 170499629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).