4-(4-bromo-2,6-difluoroanilino)azepan-2-one

C12H13BrF2N2O — CID 65469359

IUPAC4-(4-bromo-2,6-difluoroanilino)azepan-2-one
SMILESO=C1CC(Nc2c(F)cc(Br)cc2F)CCCN1
InChIInChI=1S/C12H13BrF2N2O/c13-7-4-9(14)12(10(15)5-7)17-8-2-1-3-16-11(18)6-8/h4-5,8,17H,1-3,6H2,(H,16,18)
InChIKeyCTCJOECIKCOUHL-UHFFFAOYSA-N
MW319.15 g/mol
LogP2.81
Rot. Bonds2

About 4-(4-bromo-2,6-difluoroanilino)azepan-2-one

4-(4-bromo-2,6-difluoroanilino)azepan-2-one (PubChem CID 65469359) has the molecular formula C12H13BrF2N2O and a molecular weight of 319.15 g/mol. Its IUPAC name is 4-(4-bromo-2,6-difluoroanilino)azepan-2-one.

Molecular Properties

Compound Name4-(4-bromo-2,6-difluoroanilino)azepan-2-one
PubChem CID65469359
Molecular FormulaC12H13BrF2N2O
Molecular Weight319.15 g/mol
Exact Mass318.02
IUPAC Name4-(4-bromo-2,6-difluoroanilino)azepan-2-one
SMILESO=C1CC(Nc2c(F)cc(Br)cc2F)CCCN1
InChIInChI=1S/C12H13BrF2N2O/c13-7-4-9(14)12(10(15)5-7)17-8-2-1-3-16-11(18)6-8/h4-5,8,17H,1-3,6H2,(H,16,18)
InChIKeyCTCJOECIKCOUHL-UHFFFAOYSA-N
XLogP2.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,6-difluoroanilino)azepan-2-one?
The IUPAC name of 4-(4-bromo-2,6-difluoroanilino)azepan-2-one (CID 65469359) is 4-(4-bromo-2,6-difluoroanilino)azepan-2-one.
What is the SMILES notation for 4-(4-bromo-2,6-difluoroanilino)azepan-2-one?
The canonical SMILES for 4-(4-bromo-2,6-difluoroanilino)azepan-2-one is O=C1CC(Nc2c(F)cc(Br)cc2F)CCCN1.
What is the InChIKey of 4-(4-bromo-2,6-difluoroanilino)azepan-2-one?
The InChIKey is CTCJOECIKCOUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O/c13-7-4-9(14)12(10(15)5-7)17-8-2-1-3-16-11(18)6-8/h4-5,8,17H,1-3,6H2,(H,16,18).
What are the key properties of 4-(4-bromo-2,6-difluoroanilino)azepan-2-one?
4-(4-bromo-2,6-difluoroanilino)azepan-2-one has a molecular weight of 319.15 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,6-difluoroanilino)azepan-2-one is sourced from PubChem (CID 65469359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).