2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide

C12H15ClF2N2O2 — CID 141264563

IUPAC2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC=C(CC(F)(F)Cl)CC1=O
InChIInChI=1S/C12H15ClF2N2O2/c1-2-9(11(16)19)17-5-3-4-8(6-10(17)18)7-12(13,14)15/h3-5,9H,2,6-7H2,1H3,(H2,16,19)
InChIKeyVKPOQKYDCBYSDJ-UHFFFAOYSA-N
MW292.71 g/mol
LogP2.14
Rot. Bonds5

About 2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide

2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide (PubChem CID 141264563) has the molecular formula C12H15ClF2N2O2 and a molecular weight of 292.71 g/mol. Its IUPAC name is 2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide.

Molecular Properties

Compound Name2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
PubChem CID141264563
Molecular FormulaC12H15ClF2N2O2
Molecular Weight292.71 g/mol
Exact Mass292.08
IUPAC Name2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC=C(CC(F)(F)Cl)CC1=O
InChIInChI=1S/C12H15ClF2N2O2/c1-2-9(11(16)19)17-5-3-4-8(6-10(17)18)7-12(13,14)15/h3-5,9H,2,6-7H2,1H3,(H2,16,19)
InChIKeyVKPOQKYDCBYSDJ-UHFFFAOYSA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.71
LogP ≤ 52.14
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-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide?
The IUPAC name of 2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide (CID 141264563) is 2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide.
What is the SMILES notation for 2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide?
The canonical SMILES for 2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide is CCC(C(N)=O)N1C=CC=C(CC(F)(F)Cl)CC1=O.
What is the InChIKey of 2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide?
The InChIKey is VKPOQKYDCBYSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O2/c1-2-9(11(16)19)17-5-3-4-8(6-10(17)18)7-12(13,14)15/h3-5,9H,2,6-7H2,1H3,(H2,16,19).
What are the key properties of 2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide?
2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide has a molecular weight of 292.71 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide is sourced from PubChem (CID 141264563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).