3-chloro-1,1,1-trifluoro-3-methylbutane

C5H8ClF3 — CID 14985015

IUPAC3-chloro-1,1,1-trifluoro-3-methylbutane
SMILESCC(C)(Cl)CC(F)(F)F
InChIInChI=1S/C5H8ClF3/c1-4(2,6)3-5(7,8)9/h3H2,1-2H3
InChIKeyNLNXDLJMRFTNPX-UHFFFAOYSA-N
MW160.57 g/mol
LogP2.96
Rot. Bonds1

About 3-chloro-1,1,1-trifluoro-3-methylbutane

3-chloro-1,1,1-trifluoro-3-methylbutane (PubChem CID 14985015) has the molecular formula C5H8ClF3 and a molecular weight of 160.57 g/mol. Its IUPAC name is 3-chloro-1,1,1-trifluoro-3-methylbutane.

Molecular Properties

Compound Name3-chloro-1,1,1-trifluoro-3-methylbutane
PubChem CID14985015
Molecular FormulaC5H8ClF3
Molecular Weight160.57 g/mol
Exact Mass160.03
IUPAC Name3-chloro-1,1,1-trifluoro-3-methylbutane
SMILESCC(C)(Cl)CC(F)(F)F
InChIInChI=1S/C5H8ClF3/c1-4(2,6)3-5(7,8)9/h3H2,1-2H3
InChIKeyNLNXDLJMRFTNPX-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-chloro-1,1,1-trifluoro-3-methylbutane 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 3-chloro-1,1,1-trifluoro-3-methylbutane?
The IUPAC name of 3-chloro-1,1,1-trifluoro-3-methylbutane (CID 14985015) is 3-chloro-1,1,1-trifluoro-3-methylbutane.
What is the SMILES notation for 3-chloro-1,1,1-trifluoro-3-methylbutane?
The canonical SMILES for 3-chloro-1,1,1-trifluoro-3-methylbutane is CC(C)(Cl)CC(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1-trifluoro-3-methylbutane?
The InChIKey is NLNXDLJMRFTNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF3/c1-4(2,6)3-5(7,8)9/h3H2,1-2H3.
What are the key properties of 3-chloro-1,1,1-trifluoro-3-methylbutane?
3-chloro-1,1,1-trifluoro-3-methylbutane has a molecular weight of 160.57 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1-trifluoro-3-methylbutane is sourced from PubChem (CID 14985015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).