2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide

C12H14F2N2O2 — CID 141264582

IUPAC2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC(C=C(F)F)=CCC1=O
InChIInChI=1S/C12H14F2N2O2/c1-2-9(12(15)18)16-6-5-8(7-10(13)14)3-4-11(16)17/h3,5-7,9H,2,4H2,1H3,(H2,15,18)
InChIKeyIYVLXGIRJGEPLW-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.70
Rot. Bonds4

About 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide

2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide (PubChem CID 141264582) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide.

Molecular Properties

Compound Name2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide
PubChem CID141264582
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC(C=C(F)F)=CCC1=O
InChIInChI=1S/C12H14F2N2O2/c1-2-9(12(15)18)16-6-5-8(7-10(13)14)3-4-11(16)17/h3,5-7,9H,2,4H2,1H3,(H2,15,18)
InChIKeyIYVLXGIRJGEPLW-UHFFFAOYSA-N
XLogP1.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide?
The IUPAC name of 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide (CID 141264582) is 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide.
What is the SMILES notation for 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide?
The canonical SMILES for 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide is CCC(C(N)=O)N1C=CC(C=C(F)F)=CCC1=O.
What is the InChIKey of 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide?
The InChIKey is IYVLXGIRJGEPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-2-9(12(15)18)16-6-5-8(7-10(13)14)3-4-11(16)17/h3,5-7,9H,2,4H2,1H3,(H2,15,18).
What are the key properties of 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide?
2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide has a molecular weight of 256.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide is sourced from PubChem (CID 141264582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).