4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one

C9H10ClF6NO — CID 4694797

IUPAC4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one
SMILESO=C(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9H10ClF6NO/c10-9(15,16)8(13,14)7(11,12)6(18)17-4-2-1-3-5-17/h1-5H2
InChIKeyFHTQMINGHGYUBE-UHFFFAOYSA-N
MW297.63 g/mol
LogP3.10
Rot. Bonds3

About 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one

4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one (PubChem CID 4694797) has the molecular formula C9H10ClF6NO and a molecular weight of 297.63 g/mol. Its IUPAC name is 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one
PubChem CID4694797
Molecular FormulaC9H10ClF6NO
Molecular Weight297.63 g/mol
Exact Mass297.04
IUPAC Name4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one
SMILESO=C(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9H10ClF6NO/c10-9(15,16)8(13,14)7(11,12)6(18)17-4-2-1-3-5-17/h1-5H2
InChIKeyFHTQMINGHGYUBE-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.63
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-Heptafluoro-1-(piperidin-1-yl)butan-1-one
CID 4362103
4,4,4-Trifluoro-1-piperidin-1-ylbutan-1-one
CID 65710548
2,2-Difluoro-1-piperidin-1-ylbutan-1-one
CID 68248731
1-(4,4-Difluoropiperidin-1-yl)butan-1-one
CID 68260793
3,3-Difluoro-1-piperidin-1-ylbutan-1-one
CID 131102298
1-(3,3,5,5-Tetrafluoropiperidin-1-yl)propan-1-one
CID 142456413
1-(3,3-Difluoropiperidin-1-yl)butan-1-one
CID 148369156
4-Chloro-1-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]-2,2,3,3,4,4-hexafluorobutan-1-one
CID 3089068
6-Chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidin-1-ylhexan-1-one
CID 3412650
5-Chloro-1-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5-octafluoropentan-1-one
CID 3708662
2,2,3,3,4,4,5,5-Octafluoro-1-piperidin-1-ylpentan-1-one
CID 4128842
11-Chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-1-piperidin-1-ylundecan-1-one
CID 4134117

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one (CID 4694797) is 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one is O=C(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one?
The InChIKey is FHTQMINGHGYUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF6NO/c10-9(15,16)8(13,14)7(11,12)6(18)17-4-2-1-3-5-17/h1-5H2.
What are the key properties of 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one?
4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one has a molecular weight of 297.63 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 4694797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).