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

C12H15F3N2O2 — CID 141264577

IUPAC2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=C(CC(F)(F)F)C=CCC1=O
InChIInChI=1S/C12H15F3N2O2/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)
InChIKeyQJDDPQVFPSMKAH-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.88
Rot. Bonds4

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

2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide (PubChem CID 141264577) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide.

Molecular Properties

Compound Name2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide
PubChem CID141264577
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=C(CC(F)(F)F)C=CCC1=O
InChIInChI=1S/C12H15F3N2O2/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)
InChIKeyQJDDPQVFPSMKAH-UHFFFAOYSA-N
XLogP1.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide?
The IUPAC name of 2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide (CID 141264577) is 2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide.
What is the SMILES notation for 2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide?
The canonical SMILES for 2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide is CCC(C(N)=O)N1C=C(CC(F)(F)F)C=CCC1=O.
What is the InChIKey of 2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide?
The InChIKey is QJDDPQVFPSMKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/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-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide?
2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide has a molecular weight of 276.26 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide is sourced from PubChem (CID 141264577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).