1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one

C9H14F3NO2 — CID 25029673

IUPAC1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one
SMILESO=C1CCCCCN1C(O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)6-8(15)13-5-3-1-2-4-7(13)14/h8,15H,1-6H2
InChIKeyWCODQJVSBRIGGH-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.66
Rot. Bonds2

About 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one

1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one (PubChem CID 25029673) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one
PubChem CID25029673
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one
SMILESO=C1CCCCCN1C(O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)6-8(15)13-5-3-1-2-4-7(13)14/h8,15H,1-6H2
InChIKeyWCODQJVSBRIGGH-UHFFFAOYSA-N
XLogP1.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-propan-2-ylazonan-2-one
CID 101216305
2-fluoro-2-(2-oxoazepan-1-yl)acetic acid
CID 81296728
1-(2,2,2-trifluoro-1-phenylethyl)piperidin-2-one
CID 69084296
methane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolidin-2-one
CID 161431067
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468
1-(1-amino-2,2,2-trichloroethyl)azepan-2-one
CID 130154873
1-(3,6-diethyl-3,6-dimethyloctan-4-yl)azepan-2-one
CID 90701433
acetylene;1-propan-2-ylpyrrolidin-2-one
CID 178109061
1-(3,3,4,4-tetramethylpentan-2-yl)azepan-2-one
CID 90987431
1-[(2R)-1-hydroxypropan-2-yl]pyrrolidin-2-one
CID 104550452
4-amino-4-oxo-2-(2-oxoazepan-1-yl)butanoic acid
CID 90741938
2-amino-2-(2-oxoazepan-1-yl)acetaldehyde
CID 88766977

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one?
The IUPAC name of 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one (CID 25029673) is 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one.
What is the SMILES notation for 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one?
The canonical SMILES for 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one is O=C1CCCCCN1C(O)CC(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one?
The InChIKey is WCODQJVSBRIGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c10-9(11,12)6-8(15)13-5-3-1-2-4-7(13)14/h8,15H,1-6H2.
What are the key properties of 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one?
1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one has a molecular weight of 225.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-1-hydroxypropyl)azepan-2-one is sourced from PubChem (CID 25029673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).