1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one

C5ClF9O — CID 22450961

IUPAC1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one
SMILESO=C(C(F)(F)Cl)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5ClF9O/c6-3(8,9)1(16)2(7,4(10,11)12)5(13,14)15
InChIKeyWDHGLDKBPYJCLF-UHFFFAOYSA-N
MW282.49 g/mol
LogP3.22
Rot. Bonds2

About 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one

1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one (PubChem CID 22450961) has the molecular formula C5ClF9O and a molecular weight of 282.49 g/mol. Its IUPAC name is 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one
PubChem CID22450961
Molecular FormulaC5ClF9O
Molecular Weight282.49 g/mol
Exact Mass281.95
IUPAC Name1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one
SMILESO=C(C(F)(F)Cl)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5ClF9O/c6-3(8,9)1(16)2(7,4(10,11)12)5(13,14)15
InChIKeyWDHGLDKBPYJCLF-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one (CID 22450961) is 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one is O=C(C(F)(F)Cl)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one?
The InChIKey is WDHGLDKBPYJCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5ClF9O/c6-3(8,9)1(16)2(7,4(10,11)12)5(13,14)15.
What are the key properties of 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one?
1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one has a molecular weight of 282.49 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1,3,4,4,4-hexafluoro-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 22450961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).