1,1,3-trichloro-2-methylpropane

C4H7Cl3 — CID 23268512

IUPAC1,1,3-trichloro-2-methylpropane
SMILESCC(CCl)C(Cl)Cl
InChIInChI=1S/C4H7Cl3/c1-3(2-5)4(6)7/h3-4H,2H2,1H3
InChIKeyDVWVZCHMYCZESE-UHFFFAOYSA-N
MW161.46 g/mol
LogP2.66
Rot. Bonds2

About 1,1,3-trichloro-2-methylpropane

1,1,3-trichloro-2-methylpropane (PubChem CID 23268512) has the molecular formula C4H7Cl3 and a molecular weight of 161.46 g/mol. Its IUPAC name is 1,1,3-trichloro-2-methylpropane.

Molecular Properties

Compound Name1,1,3-trichloro-2-methylpropane
PubChem CID23268512
Molecular FormulaC4H7Cl3
Molecular Weight161.46 g/mol
Exact Mass159.96
IUPAC Name1,1,3-trichloro-2-methylpropane
SMILESCC(CCl)C(Cl)Cl
InChIInChI=1S/C4H7Cl3/c1-3(2-5)4(6)7/h3-4H,2H2,1H3
InChIKeyDVWVZCHMYCZESE-UHFFFAOYSA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,3-trichloro-2-methylpropane 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 1,1,3-trichloro-2-methylpropane?
The IUPAC name of 1,1,3-trichloro-2-methylpropane (CID 23268512) is 1,1,3-trichloro-2-methylpropane.
What is the SMILES notation for 1,1,3-trichloro-2-methylpropane?
The canonical SMILES for 1,1,3-trichloro-2-methylpropane is CC(CCl)C(Cl)Cl.
What is the InChIKey of 1,1,3-trichloro-2-methylpropane?
The InChIKey is DVWVZCHMYCZESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3/c1-3(2-5)4(6)7/h3-4H,2H2,1H3.
What are the key properties of 1,1,3-trichloro-2-methylpropane?
1,1,3-trichloro-2-methylpropane has a molecular weight of 161.46 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trichloro-2-methylpropane is sourced from PubChem (CID 23268512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).