2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane

C7H10Cl3F3 — CID 14350311

IUPAC2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane
SMILESCC(C)C(Cl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C7H10Cl3F3/c1-4(2)5(8)3-6(9,10)7(11,12)13/h4-5H,3H2,1-2H3
InChIKeyJXOGUSUARSCHAD-UHFFFAOYSA-N
MW257.51 g/mol
LogP4.38
Rot. Bonds3

About 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane

2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane (PubChem CID 14350311) has the molecular formula C7H10Cl3F3 and a molecular weight of 257.51 g/mol. Its IUPAC name is 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane.

Molecular Properties

Compound Name2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane
PubChem CID14350311
Molecular FormulaC7H10Cl3F3
Molecular Weight257.51 g/mol
Exact Mass255.98
IUPAC Name2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane
SMILESCC(C)C(Cl)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C7H10Cl3F3/c1-4(2)5(8)3-6(9,10)7(11,12)13/h4-5H,3H2,1-2H3
InChIKeyJXOGUSUARSCHAD-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane 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 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane?
The IUPAC name of 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane (CID 14350311) is 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane.
What is the SMILES notation for 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane?
The canonical SMILES for 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane is CC(C)C(Cl)CC(Cl)(Cl)C(F)(F)F.
What is the InChIKey of 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane?
The InChIKey is JXOGUSUARSCHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl3F3/c1-4(2)5(8)3-6(9,10)7(11,12)13/h4-5H,3H2,1-2H3.
What are the key properties of 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane?
2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane has a molecular weight of 257.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trichloro-1,1,1-trifluoro-5-methylhexane is sourced from PubChem (CID 14350311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).