2-(trifluoromethyl)butanoyl chloride

C5H6ClF3O — CID 87603675

IUPAC2-(trifluoromethyl)butanoyl chloride
SMILESCCC(C(=O)Cl)C(F)(F)F
InChIInChI=1S/C5H6ClF3O/c1-2-3(4(6)10)5(7,8)9/h3H,2H2,1H3
InChIKeyQMGMZKQIVSSGSP-UHFFFAOYSA-N
MW174.55 g/mol
LogP2.34
Rot. Bonds2

About 2-(trifluoromethyl)butanoyl chloride

2-(trifluoromethyl)butanoyl chloride (PubChem CID 87603675) has the molecular formula C5H6ClF3O and a molecular weight of 174.55 g/mol. Its IUPAC name is 2-(trifluoromethyl)butanoyl chloride.

Molecular Properties

Compound Name2-(trifluoromethyl)butanoyl chloride
PubChem CID87603675
Molecular FormulaC5H6ClF3O
Molecular Weight174.55 g/mol
Exact Mass174.01
IUPAC Name2-(trifluoromethyl)butanoyl chloride
SMILESCCC(C(=O)Cl)C(F)(F)F
InChIInChI=1S/C5H6ClF3O/c1-2-3(4(6)10)5(7,8)9/h3H,2H2,1H3
InChIKeyQMGMZKQIVSSGSP-UHFFFAOYSA-N
XLogP2.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.55
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)butanoyl chloride?
The IUPAC name of 2-(trifluoromethyl)butanoyl chloride (CID 87603675) is 2-(trifluoromethyl)butanoyl chloride.
What is the SMILES notation for 2-(trifluoromethyl)butanoyl chloride?
The canonical SMILES for 2-(trifluoromethyl)butanoyl chloride is CCC(C(=O)Cl)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)butanoyl chloride?
The InChIKey is QMGMZKQIVSSGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF3O/c1-2-3(4(6)10)5(7,8)9/h3H,2H2,1H3.
What are the key properties of 2-(trifluoromethyl)butanoyl chloride?
2-(trifluoromethyl)butanoyl chloride has a molecular weight of 174.55 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)butanoyl chloride is sourced from PubChem (CID 87603675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).