1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one

C9H12F5NO — CID 581164

IUPAC1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO/c10-8(11,9(12,13)14)7(16)15-5-3-1-2-4-6-15/h1-6H2
InChIKeyAKWMOBUEEYEYEH-UHFFFAOYSA-N
MW245.19 g/mol
LogP2.59
Rot. Bonds1

About 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one

1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one (PubChem CID 581164) has the molecular formula C9H12F5NO and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
PubChem CID581164
Molecular FormulaC9H12F5NO
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
SMILESO=C(N1CCCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO/c10-8(11,9(12,13)14)7(16)15-5-3-1-2-4-6-15/h1-6H2
InChIKeyAKWMOBUEEYEYEH-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pentafluoropropanamide, N,N-dihexyl-
CID 533201
1-(3-Azido-2,2,3,3-tetrafluoropropanoyl)azepane
CID 46894980
1-[Bromo(difluoro)acetyl]azepane
CID 129769836
(2S)-1-(azepan-1-yl)-4,4-difluoro-2-methylbutan-1-one
CID 129348684
1-(Azepan-1-yl)-2,2,2-trifluoroethanone
CID 4570266
1-(Difluoromethyl)azepan-2-one
CID 10844739
1-(Azepan-1-yl)-2-fluoroethan-1-one
CID 45080733
1-(Trifluoromethyl)hexahydro-1H-azepine-2-one
CID 67195444
1-(2-Fluoroazepan-1-yl)ethanone
CID 69279542
1-(3-Fluoroazepan-1-yl)ethanone
CID 69280309
1-(4-Fluoroazepan-1-yl)ethanone
CID 69282574
1-(2,2,2-Trifluoroacetyl)azepan-4-one
CID 84581519

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one (CID 581164) is 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one is O=C(N1CCCCCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
The InChIKey is AKWMOBUEEYEYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO/c10-8(11,9(12,13)14)7(16)15-5-3-1-2-4-6-15/h1-6H2.
What are the key properties of 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one?
1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one has a molecular weight of 245.19 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2,2,3,3,3-pentafluoropropan-1-one is sourced from PubChem (CID 581164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).