6-(2,3-difluorophenyl)azepan-2-one

C12H13F2NO — CID 78018722

IUPAC6-(2,3-difluorophenyl)azepan-2-one
SMILESO=C1CCCC(c2cccc(F)c2F)CN1
InChIInChI=1S/C12H13F2NO/c13-10-5-2-4-9(12(10)14)8-3-1-6-11(16)15-7-8/h2,4-5,8H,1,3,6-7H2,(H,15,16)
InChIKeyBWPUVYDJJFTMSG-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.35
Rot. Bonds1

About 6-(2,3-difluorophenyl)azepan-2-one

6-(2,3-difluorophenyl)azepan-2-one (PubChem CID 78018722) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 6-(2,3-difluorophenyl)azepan-2-one.

Molecular Properties

Compound Name6-(2,3-difluorophenyl)azepan-2-one
PubChem CID78018722
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name6-(2,3-difluorophenyl)azepan-2-one
SMILESO=C1CCCC(c2cccc(F)c2F)CN1
InChIInChI=1S/C12H13F2NO/c13-10-5-2-4-9(12(10)14)8-3-1-6-11(16)15-7-8/h2,4-5,8H,1,3,6-7H2,(H,15,16)
InChIKeyBWPUVYDJJFTMSG-UHFFFAOYSA-N
XLogP2.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-(2,3-difluorophenyl)piperidine
CID 93478481
(6S)-6-(4-chlorophenyl)azepan-2-one
CID 97102781
4-(2,3-difluorophenyl)azepane
CID 83262443
tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]carbamic acid
CID 66938912
(6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one
CID 142952671
3-[4-(2,3-difluorophenyl)cyclohexyl]cyclobutan-1-one
CID 59346077
(6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
CID 143085551
(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one
CID 143201239
5-[[3-(2-fluorophenyl)cyclobutyl]amino]piperidin-2-one
CID 55246444
3-(2,3-difluorophenyl)-5-methylpiperidine
CID 115502757
2-[4-(2,3-difluorophenyl)cyclohexyl]ethanol
CID 139792996
(6R)-6-(2,3-difluorophenyl)-1-hydroxy-5,6,7,8-tetrahydrocyclohepta[b]pyridin-1-ium-9-one
CID 147060460

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluorophenyl)azepan-2-one?
The IUPAC name of 6-(2,3-difluorophenyl)azepan-2-one (CID 78018722) is 6-(2,3-difluorophenyl)azepan-2-one.
What is the SMILES notation for 6-(2,3-difluorophenyl)azepan-2-one?
The canonical SMILES for 6-(2,3-difluorophenyl)azepan-2-one is O=C1CCCC(c2cccc(F)c2F)CN1.
What is the InChIKey of 6-(2,3-difluorophenyl)azepan-2-one?
The InChIKey is BWPUVYDJJFTMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c13-10-5-2-4-9(12(10)14)8-3-1-6-11(16)15-7-8/h2,4-5,8H,1,3,6-7H2,(H,15,16).
What are the key properties of 6-(2,3-difluorophenyl)azepan-2-one?
6-(2,3-difluorophenyl)azepan-2-one has a molecular weight of 225.24 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluorophenyl)azepan-2-one is sourced from PubChem (CID 78018722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).