3-(2,2-difluoroethyl)azepan-2-one

C8H13F2NO — CID 104679699

IUPAC3-(2,2-difluoroethyl)azepan-2-one
SMILESO=C1NCCCCC1CC(F)F
InChIInChI=1S/C8H13F2NO/c9-7(10)5-6-3-1-2-4-11-8(6)12/h6-7H,1-5H2,(H,11,12)
InChIKeyQQKHVAILLDMTAK-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.56
Rot. Bonds2

About 3-(2,2-difluoroethyl)azepan-2-one

3-(2,2-difluoroethyl)azepan-2-one (PubChem CID 104679699) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)azepan-2-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)azepan-2-one
PubChem CID104679699
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name3-(2,2-difluoroethyl)azepan-2-one
SMILESO=C1NCCCCC1CC(F)F
InChIInChI=1S/C8H13F2NO/c9-7(10)5-6-3-1-2-4-11-8(6)12/h6-7H,1-5H2,(H,11,12)
InChIKeyQQKHVAILLDMTAK-UHFFFAOYSA-N
XLogP1.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one
CID 68951784
3-(2-hydroxy-3-methylbutyl)azepan-2-one
CID 130495542
3-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 104679704
3-prop-2-ynylazepan-2-one
CID 104679576
3-(cyclohexylmethyl)piperidin-2-one
CID 104679133
2-amino-3-(2-oxopiperidin-3-yl)propanoic acid
CID 22247801
3-[2-(2-hydroxyethylsulfanyl)ethyl]azepan-2-one
CID 141003947
3-[2-(trifluoromethoxy)ethyl]azepan-2-one
CID 104679592
3-(2-ethylbutyl)azepan-2-one;7-(2-ethylbutyl)azepan-2-one
CID 158174254
methyl (2-oxoazepan-3-yl)methyl carbonate
CID 139614843
3-(5-hydroxypentyl)azepan-2-one
CID 104679507
3-(3-fluoro-2-hydroxypropyl)pyrrolidin-2-one
CID 130843908

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)azepan-2-one?
The IUPAC name of 3-(2,2-difluoroethyl)azepan-2-one (CID 104679699) is 3-(2,2-difluoroethyl)azepan-2-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)azepan-2-one?
The canonical SMILES for 3-(2,2-difluoroethyl)azepan-2-one is O=C1NCCCCC1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)azepan-2-one?
The InChIKey is QQKHVAILLDMTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c9-7(10)5-6-3-1-2-4-11-8(6)12/h6-7H,1-5H2,(H,11,12).
What are the key properties of 3-(2,2-difluoroethyl)azepan-2-one?
3-(2,2-difluoroethyl)azepan-2-one has a molecular weight of 177.19 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)azepan-2-one is sourced from PubChem (CID 104679699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).