2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide

C12H15BrF2N2O2 — CID 141264575

IUPAC2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=C(CC(F)(F)Br)C=CCC1=O
InChIInChI=1S/C12H15BrF2N2O2/c1-2-9(11(16)19)17-7-8(6-12(13,14)15)4-3-5-10(17)18/h3-4,7,9H,2,5-6H2,1H3,(H2,16,19)
InChIKeyLCKVNGIAIYMEST-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.30
Rot. Bonds5

About 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide

2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide (PubChem CID 141264575) has the molecular formula C12H15BrF2N2O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide.

Molecular Properties

Compound Name2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
PubChem CID141264575
Molecular FormulaC12H15BrF2N2O2
Molecular Weight337.16 g/mol
Exact Mass336.03
IUPAC Name2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=C(CC(F)(F)Br)C=CCC1=O
InChIInChI=1S/C12H15BrF2N2O2/c1-2-9(11(16)19)17-7-8(6-12(13,14)15)4-3-5-10(17)18/h3-4,7,9H,2,5-6H2,1H3,(H2,16,19)
InChIKeyLCKVNGIAIYMEST-UHFFFAOYSA-N
XLogP2.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide?
The IUPAC name of 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide (CID 141264575) is 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide.
What is the SMILES notation for 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide?
The canonical SMILES for 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide is CCC(C(N)=O)N1C=C(CC(F)(F)Br)C=CCC1=O.
What is the InChIKey of 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide?
The InChIKey is LCKVNGIAIYMEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2O2/c1-2-9(11(16)19)17-7-8(6-12(13,14)15)4-3-5-10(17)18/h3-4,7,9H,2,5-6H2,1H3,(H2,16,19).
What are the key properties of 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide?
2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide has a molecular weight of 337.16 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide is sourced from PubChem (CID 141264575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).