3,3-difluoroazepan-2-one

C6H9F2NO — CID 21427941

IUPAC3,3-difluoroazepan-2-one
SMILESO=C1NCCCCC1(F)F
InChIInChI=1S/C6H9F2NO/c7-6(8)3-1-2-4-9-5(6)10/h1-4H2,(H,9,10)
InChIKeyJOTBATCQSYMUHV-UHFFFAOYSA-N
MW149.14 g/mol
LogP0.92
Rot. Bonds

About 3,3-difluoroazepan-2-one

3,3-difluoroazepan-2-one (PubChem CID 21427941) has the molecular formula C6H9F2NO and a molecular weight of 149.14 g/mol. Its IUPAC name is 3,3-difluoroazepan-2-one.

Molecular Properties

Compound Name3,3-difluoroazepan-2-one
PubChem CID21427941
Molecular FormulaC6H9F2NO
Molecular Weight149.14 g/mol
Exact Mass149.07
IUPAC Name3,3-difluoroazepan-2-one
SMILESO=C1NCCCCC1(F)F
InChIInChI=1S/C6H9F2NO/c7-6(8)3-1-2-4-9-5(6)10/h1-4H2,(H,9,10)
InChIKeyJOTBATCQSYMUHV-UHFFFAOYSA-N
XLogP0.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.14
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroazepan-2-one?
The IUPAC name of 3,3-difluoroazepan-2-one (CID 21427941) is 3,3-difluoroazepan-2-one.
What is the SMILES notation for 3,3-difluoroazepan-2-one?
The canonical SMILES for 3,3-difluoroazepan-2-one is O=C1NCCCCC1(F)F.
What is the InChIKey of 3,3-difluoroazepan-2-one?
The InChIKey is JOTBATCQSYMUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO/c7-6(8)3-1-2-4-9-5(6)10/h1-4H2,(H,9,10).
What are the key properties of 3,3-difluoroazepan-2-one?
3,3-difluoroazepan-2-one has a molecular weight of 149.14 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroazepan-2-one is sourced from PubChem (CID 21427941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).