1,1-dichloro-1-fluorobutane

C4H7Cl2F — CID 2736825

IUPAC1,1-dichloro-1-fluorobutane
SMILESCCCC(F)(Cl)Cl
InChIInChI=1S/C4H7Cl2F/c1-2-3-4(5,6)7/h2-3H2,1H3
InChIKeyOBBZUPRNUSGSGQ-UHFFFAOYSA-N
MW145.00 g/mol
LogP2.89
Rot. Bonds2

About 1,1-dichloro-1-fluorobutane

1,1-dichloro-1-fluorobutane (PubChem CID 2736825) has the molecular formula C4H7Cl2F and a molecular weight of 145.00 g/mol. Its IUPAC name is 1,1-dichloro-1-fluorobutane.

Molecular Properties

Compound Name1,1-dichloro-1-fluorobutane
PubChem CID2736825
Molecular FormulaC4H7Cl2F
Molecular Weight145.00 g/mol
Exact Mass143.99
IUPAC Name1,1-dichloro-1-fluorobutane
SMILESCCCC(F)(Cl)Cl
InChIInChI=1S/C4H7Cl2F/c1-2-3-4(5,6)7/h2-3H2,1H3
InChIKeyOBBZUPRNUSGSGQ-UHFFFAOYSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.00
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1-dichloro-1-fluorobutane 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-dichloro-1-fluorobutane?
The IUPAC name of 1,1-dichloro-1-fluorobutane (CID 2736825) is 1,1-dichloro-1-fluorobutane.
What is the SMILES notation for 1,1-dichloro-1-fluorobutane?
The canonical SMILES for 1,1-dichloro-1-fluorobutane is CCCC(F)(Cl)Cl.
What is the InChIKey of 1,1-dichloro-1-fluorobutane?
The InChIKey is OBBZUPRNUSGSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl2F/c1-2-3-4(5,6)7/h2-3H2,1H3.
What are the key properties of 1,1-dichloro-1-fluorobutane?
1,1-dichloro-1-fluorobutane has a molecular weight of 145.00 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-1-fluorobutane is sourced from PubChem (CID 2736825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).