2-(chloromethyl)-1,1,1-trifluorobutane

C5H8ClF3 — CID 12804440

IUPAC2-(chloromethyl)-1,1,1-trifluorobutane
SMILESCCC(CCl)C(F)(F)F
InChIInChI=1S/C5H8ClF3/c1-2-4(3-6)5(7,8)9/h4H,2-3H2,1H3
InChIKeyPNDREHNPLFMJHT-UHFFFAOYSA-N
MW160.57 g/mol
LogP2.81
Rot. Bonds2

About 2-(chloromethyl)-1,1,1-trifluorobutane

2-(chloromethyl)-1,1,1-trifluorobutane (PubChem CID 12804440) has the molecular formula C5H8ClF3 and a molecular weight of 160.57 g/mol. Its IUPAC name is 2-(chloromethyl)-1,1,1-trifluorobutane.

Molecular Properties

Compound Name2-(chloromethyl)-1,1,1-trifluorobutane
PubChem CID12804440
Molecular FormulaC5H8ClF3
Molecular Weight160.57 g/mol
Exact Mass160.03
IUPAC Name2-(chloromethyl)-1,1,1-trifluorobutane
SMILESCCC(CCl)C(F)(F)F
InChIInChI=1S/C5H8ClF3/c1-2-4(3-6)5(7,8)9/h4H,2-3H2,1H3
InChIKeyPNDREHNPLFMJHT-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 2-(chloromethyl)-1,1,1-trifluorobutane?
The IUPAC name of 2-(chloromethyl)-1,1,1-trifluorobutane (CID 12804440) is 2-(chloromethyl)-1,1,1-trifluorobutane.
What is the SMILES notation for 2-(chloromethyl)-1,1,1-trifluorobutane?
The canonical SMILES for 2-(chloromethyl)-1,1,1-trifluorobutane is CCC(CCl)C(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-1,1,1-trifluorobutane?
The InChIKey is PNDREHNPLFMJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF3/c1-2-4(3-6)5(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 2-(chloromethyl)-1,1,1-trifluorobutane?
2-(chloromethyl)-1,1,1-trifluorobutane 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 2-(chloromethyl)-1,1,1-trifluorobutane is sourced from PubChem (CID 12804440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).