1,1,1-trichloro-3,3-difluorobutane

C4H5Cl3F2 — CID 22027031

IUPAC1,1,1-trichloro-3,3-difluorobutane
SMILESCC(F)(F)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3F2/c1-3(8,9)2-4(5,6)7/h2H2,1H3
InChIKeyIZPMJFLFAHTFRK-UHFFFAOYSA-N
MW197.44 g/mol
LogP3.40
Rot. Bonds1

About 1,1,1-trichloro-3,3-difluorobutane

1,1,1-trichloro-3,3-difluorobutane (PubChem CID 22027031) has the molecular formula C4H5Cl3F2 and a molecular weight of 197.44 g/mol. Its IUPAC name is 1,1,1-trichloro-3,3-difluorobutane.

Molecular Properties

Compound Name1,1,1-trichloro-3,3-difluorobutane
PubChem CID22027031
Molecular FormulaC4H5Cl3F2
Molecular Weight197.44 g/mol
Exact Mass195.94
IUPAC Name1,1,1-trichloro-3,3-difluorobutane
SMILESCC(F)(F)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3F2/c1-3(8,9)2-4(5,6)7/h2H2,1H3
InChIKeyIZPMJFLFAHTFRK-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1-trichloro-3,3-difluorobutane 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 1,1,1-trichloro-3,3-difluorobutane?
The IUPAC name of 1,1,1-trichloro-3,3-difluorobutane (CID 22027031) is 1,1,1-trichloro-3,3-difluorobutane.
What is the SMILES notation for 1,1,1-trichloro-3,3-difluorobutane?
The canonical SMILES for 1,1,1-trichloro-3,3-difluorobutane is CC(F)(F)CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3,3-difluorobutane?
The InChIKey is IZPMJFLFAHTFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3F2/c1-3(8,9)2-4(5,6)7/h2H2,1H3.
What are the key properties of 1,1,1-trichloro-3,3-difluorobutane?
1,1,1-trichloro-3,3-difluorobutane has a molecular weight of 197.44 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3,3-difluorobutane is sourced from PubChem (CID 22027031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).