4-(3,5-difluorophenyl)azepan-3-one

C12H13F2NO — CID 70963576

IUPAC4-(3,5-difluorophenyl)azepan-3-one
SMILESO=C1CNCCCC1c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO/c13-9-4-8(5-10(14)6-9)11-2-1-3-15-7-12(11)16/h4-6,11,15H,1-3,7H2
InChIKeyUQLROTDCTPVRMY-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.00
Rot. Bonds1

About 4-(3,5-difluorophenyl)azepan-3-one

4-(3,5-difluorophenyl)azepan-3-one (PubChem CID 70963576) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)azepan-3-one.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)azepan-3-one
PubChem CID70963576
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-(3,5-difluorophenyl)azepan-3-one
SMILESO=C1CNCCCC1c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2NO/c13-9-4-8(5-10(14)6-9)11-2-1-3-15-7-12(11)16/h4-6,11,15H,1-3,7H2
InChIKeyUQLROTDCTPVRMY-UHFFFAOYSA-N
XLogP2.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)azepan-3-one?
The IUPAC name of 4-(3,5-difluorophenyl)azepan-3-one (CID 70963576) is 4-(3,5-difluorophenyl)azepan-3-one.
What is the SMILES notation for 4-(3,5-difluorophenyl)azepan-3-one?
The canonical SMILES for 4-(3,5-difluorophenyl)azepan-3-one is O=C1CNCCCC1c1cc(F)cc(F)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)azepan-3-one?
The InChIKey is UQLROTDCTPVRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c13-9-4-8(5-10(14)6-9)11-2-1-3-15-7-12(11)16/h4-6,11,15H,1-3,7H2.
What are the key properties of 4-(3,5-difluorophenyl)azepan-3-one?
4-(3,5-difluorophenyl)azepan-3-one has a molecular weight of 225.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)azepan-3-one is sourced from PubChem (CID 70963576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).