3-[2-(trifluoromethoxy)ethyl]azepan-2-one

C9H14F3NO2 — CID 104679592

IUPAC3-[2-(trifluoromethoxy)ethyl]azepan-2-one
SMILESO=C1NCCCCC1CCOC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)15-6-4-7-3-1-2-5-13-8(7)14/h7H,1-6H2,(H,13,14)
InChIKeyKUXVENXJVORYHL-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.83
Rot. Bonds3

About 3-[2-(trifluoromethoxy)ethyl]azepan-2-one

3-[2-(trifluoromethoxy)ethyl]azepan-2-one (PubChem CID 104679592) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)ethyl]azepan-2-one.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)ethyl]azepan-2-one
PubChem CID104679592
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name3-[2-(trifluoromethoxy)ethyl]azepan-2-one
SMILESO=C1NCCCCC1CCOC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)15-6-4-7-3-1-2-5-13-8(7)14/h7H,1-6H2,(H,13,14)
InChIKeyKUXVENXJVORYHL-UHFFFAOYSA-N
XLogP1.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2-methoxyethoxy)ethyl]azepan-2-one
CID 104679615
3-(2,2-difluoroethyl)azepan-2-one
CID 104679699
3-(5-hydroxypentyl)azepan-2-one
CID 104679507
3-(3-methylbut-3-enyl)azepan-2-one
CID 114477837
3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one
CID 141003947
3-prop-2-ynylazepan-2-one
CID 104679576
[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537570
[3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537571
[3-oxo-1-(2-oxopiperidin-3-yl)-4-(trifluoromethoxy)butan-2-yl] carbamate
CID 175537573
(3R)-3-(3-phenylmethoxypropyl)piperidin-2-one
CID 118421052
3-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 104679704
3-(cyclohexylmethyl)piperidin-2-one
CID 104679133

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethoxy)ethyl]azepan-2-one?
The IUPAC name of 3-[2-(trifluoromethoxy)ethyl]azepan-2-one (CID 104679592) is 3-[2-(trifluoromethoxy)ethyl]azepan-2-one.
What is the SMILES notation for 3-[2-(trifluoromethoxy)ethyl]azepan-2-one?
The canonical SMILES for 3-[2-(trifluoromethoxy)ethyl]azepan-2-one is O=C1NCCCCC1CCOC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethoxy)ethyl]azepan-2-one?
The InChIKey is KUXVENXJVORYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c10-9(11,12)15-6-4-7-3-1-2-5-13-8(7)14/h7H,1-6H2,(H,13,14).
What are the key properties of 3-[2-(trifluoromethoxy)ethyl]azepan-2-one?
3-[2-(trifluoromethoxy)ethyl]azepan-2-one has a molecular weight of 225.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)ethyl]azepan-2-one is sourced from PubChem (CID 104679592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).