3-(2,6-difluoro-3-methylanilino)azepan-2-one

C13H16F2N2O — CID 82818891

IUPAC3-(2,6-difluoro-3-methylanilino)azepan-2-one
SMILESCc1ccc(F)c(NC2CCCCNC2=O)c1F
InChIInChI=1S/C13H16F2N2O/c1-8-5-6-9(14)12(11(8)15)17-10-4-2-3-7-16-13(10)18/h5-6,10,17H,2-4,7H2,1H3,(H,16,18)
InChIKeyIQWAIYKNHBALNQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.35
Rot. Bonds2

About 3-(2,6-difluoro-3-methylanilino)azepan-2-one

3-(2,6-difluoro-3-methylanilino)azepan-2-one (PubChem CID 82818891) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-(2,6-difluoro-3-methylanilino)azepan-2-one.

Molecular Properties

Compound Name3-(2,6-difluoro-3-methylanilino)azepan-2-one
PubChem CID82818891
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-(2,6-difluoro-3-methylanilino)azepan-2-one
SMILESCc1ccc(F)c(NC2CCCCNC2=O)c1F
InChIInChI=1S/C13H16F2N2O/c1-8-5-6-9(14)12(11(8)15)17-10-4-2-3-7-16-13(10)18/h5-6,10,17H,2-4,7H2,1H3,(H,16,18)
InChIKeyIQWAIYKNHBALNQ-UHFFFAOYSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3-methylanilino)azepan-2-one?
The IUPAC name of 3-(2,6-difluoro-3-methylanilino)azepan-2-one (CID 82818891) is 3-(2,6-difluoro-3-methylanilino)azepan-2-one.
What is the SMILES notation for 3-(2,6-difluoro-3-methylanilino)azepan-2-one?
The canonical SMILES for 3-(2,6-difluoro-3-methylanilino)azepan-2-one is Cc1ccc(F)c(NC2CCCCNC2=O)c1F.
What is the InChIKey of 3-(2,6-difluoro-3-methylanilino)azepan-2-one?
The InChIKey is IQWAIYKNHBALNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-8-5-6-9(14)12(11(8)15)17-10-4-2-3-7-16-13(10)18/h5-6,10,17H,2-4,7H2,1H3,(H,16,18).
What are the key properties of 3-(2,6-difluoro-3-methylanilino)azepan-2-one?
3-(2,6-difluoro-3-methylanilino)azepan-2-one has a molecular weight of 254.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-3-methylanilino)azepan-2-one is sourced from PubChem (CID 82818891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).