3-chloro-1,1,1-trifluorohexadecan-2-one

C16H28ClF3O — CID 18325945

IUPAC3-chloro-1,1,1-trifluorohexadecan-2-one
SMILESCCCCCCCCCCCCCC(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C16H28ClF3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)15(21)16(18,19)20/h14H,2-13H2,1H3
InChIKeyLOZFRULHBCMPIA-UHFFFAOYSA-N
MW328.85 g/mol
LogP6.43
Rot. Bonds13

About 3-chloro-1,1,1-trifluorohexadecan-2-one

3-chloro-1,1,1-trifluorohexadecan-2-one (PubChem CID 18325945) has the molecular formula C16H28ClF3O and a molecular weight of 328.85 g/mol. Its IUPAC name is 3-chloro-1,1,1-trifluorohexadecan-2-one.

Molecular Properties

Compound Name3-chloro-1,1,1-trifluorohexadecan-2-one
PubChem CID18325945
Molecular FormulaC16H28ClF3O
Molecular Weight328.85 g/mol
Exact Mass328.18
IUPAC Name3-chloro-1,1,1-trifluorohexadecan-2-one
SMILESCCCCCCCCCCCCCC(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C16H28ClF3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)15(21)16(18,19)20/h14H,2-13H2,1H3
InChIKeyLOZFRULHBCMPIA-UHFFFAOYSA-N
XLogP6.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.85
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,1,1-trifluorohexadecan-2-one?
The IUPAC name of 3-chloro-1,1,1-trifluorohexadecan-2-one (CID 18325945) is 3-chloro-1,1,1-trifluorohexadecan-2-one.
What is the SMILES notation for 3-chloro-1,1,1-trifluorohexadecan-2-one?
The canonical SMILES for 3-chloro-1,1,1-trifluorohexadecan-2-one is CCCCCCCCCCCCCC(Cl)C(=O)C(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1-trifluorohexadecan-2-one?
The InChIKey is LOZFRULHBCMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClF3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(17)15(21)16(18,19)20/h14H,2-13H2,1H3.
What are the key properties of 3-chloro-1,1,1-trifluorohexadecan-2-one?
3-chloro-1,1,1-trifluorohexadecan-2-one has a molecular weight of 328.85 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1-trifluorohexadecan-2-one is sourced from PubChem (CID 18325945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).