4-chloro-1,1,1-trifluoro-2-methylbutane

C5H8ClF3 — CID 12804443

IUPAC4-chloro-1,1,1-trifluoro-2-methylbutane
SMILESCC(CCCl)C(F)(F)F
InChIInChI=1S/C5H8ClF3/c1-4(2-3-6)5(7,8)9/h4H,2-3H2,1H3
InChIKeyPWJRSNRNKUCPHP-UHFFFAOYSA-N
MW160.57 g/mol
LogP2.81
Rot. Bonds2

About 4-chloro-1,1,1-trifluoro-2-methylbutane

4-chloro-1,1,1-trifluoro-2-methylbutane (PubChem CID 12804443) has the molecular formula C5H8ClF3 and a molecular weight of 160.57 g/mol. Its IUPAC name is 4-chloro-1,1,1-trifluoro-2-methylbutane.

Molecular Properties

Compound Name4-chloro-1,1,1-trifluoro-2-methylbutane
PubChem CID12804443
Molecular FormulaC5H8ClF3
Molecular Weight160.57 g/mol
Exact Mass160.03
IUPAC Name4-chloro-1,1,1-trifluoro-2-methylbutane
SMILESCC(CCCl)C(F)(F)F
InChIInChI=1S/C5H8ClF3/c1-4(2-3-6)5(7,8)9/h4H,2-3H2,1H3
InChIKeyPWJRSNRNKUCPHP-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.57
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1,1-trifluoro-2-methylbutane?
The IUPAC name of 4-chloro-1,1,1-trifluoro-2-methylbutane (CID 12804443) is 4-chloro-1,1,1-trifluoro-2-methylbutane.
What is the SMILES notation for 4-chloro-1,1,1-trifluoro-2-methylbutane?
The canonical SMILES for 4-chloro-1,1,1-trifluoro-2-methylbutane is CC(CCCl)C(F)(F)F.
What is the InChIKey of 4-chloro-1,1,1-trifluoro-2-methylbutane?
The InChIKey is PWJRSNRNKUCPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF3/c1-4(2-3-6)5(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 4-chloro-1,1,1-trifluoro-2-methylbutane?
4-chloro-1,1,1-trifluoro-2-methylbutane has a molecular weight of 160.57 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1-trifluoro-2-methylbutane is sourced from PubChem (CID 12804443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).