3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride

C8H12ClF3O — CID 129140711

IUPAC3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride
SMILESCC(C)(F)C(F)(F)C(C)(C)C(=O)Cl
InChIInChI=1S/C8H12ClF3O/c1-6(2,5(9)13)8(11,12)7(3,4)10/h1-4H3
InChIKeyHXMCKWADAPGUPJ-UHFFFAOYSA-N
MW216.63 g/mol
LogP3.16
Rot. Bonds3

About 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride

3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride (PubChem CID 129140711) has the molecular formula C8H12ClF3O and a molecular weight of 216.63 g/mol. Its IUPAC name is 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride.

Molecular Properties

Compound Name3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride
PubChem CID129140711
Molecular FormulaC8H12ClF3O
Molecular Weight216.63 g/mol
Exact Mass216.05
IUPAC Name3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride
SMILESCC(C)(F)C(F)(F)C(C)(C)C(=O)Cl
InChIInChI=1S/C8H12ClF3O/c1-6(2,5(9)13)8(11,12)7(3,4)10/h1-4H3
InChIKeyHXMCKWADAPGUPJ-UHFFFAOYSA-N
XLogP3.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.63
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride?
The IUPAC name of 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride (CID 129140711) is 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride.
What is the SMILES notation for 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride?
The canonical SMILES for 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride is CC(C)(F)C(F)(F)C(C)(C)C(=O)Cl.
What is the InChIKey of 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride?
The InChIKey is HXMCKWADAPGUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF3O/c1-6(2,5(9)13)8(11,12)7(3,4)10/h1-4H3.
What are the key properties of 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride?
3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride has a molecular weight of 216.63 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride is sourced from PubChem (CID 129140711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).