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

C13H17F3N2O2 — CID 141264570

IUPAC2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=C(CCC(F)(F)F)C=CCC1=O
InChIInChI=1S/C13H17F3N2O2/c1-2-10(12(17)20)18-8-9(4-3-5-11(18)19)6-7-13(14,15)16/h3-4,8,10H,2,5-7H2,1H3,(H2,17,20)
InChIKeyWXPHHBYBUOZIME-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.27
Rot. Bonds5

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

2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide (PubChem CID 141264570) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide.

Molecular Properties

Compound Name2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide
PubChem CID141264570
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=C(CCC(F)(F)F)C=CCC1=O
InChIInChI=1S/C13H17F3N2O2/c1-2-10(12(17)20)18-8-9(4-3-5-11(18)19)6-7-13(14,15)16/h3-4,8,10H,2,5-7H2,1H3,(H2,17,20)
InChIKeyWXPHHBYBUOZIME-UHFFFAOYSA-N
XLogP2.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(2S)-pentan-2-yl]acetamide
CID 94177643
2-[4-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
CID 141264561
2-[4-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
CID 141264563
2-[5-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
CID 141264564
2-[2-oxo-4-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide
CID 141264571
2-[6-(2-chloro-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
CID 141264573
2-[6-(2-bromo-2,2-difluoroethyl)-2-oxo-3H-azepin-1-yl]butanamide
CID 141264575
2-[2-oxo-6-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide
CID 141264577
2-[5-(2,2-difluoroethenyl)-2-oxo-3H-azepin-1-yl]butanamide
CID 141264582
2-[4-(2,2-difluoropropyl)-2-oxo-3H-azepin-1-yl]butanamide
CID 141264584
2-[2-oxo-6-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide
CID 141264588
2-[2-oxo-5-(3,3,3-trifluoroprop-1-ynyl)-3H-azepin-1-yl]butanamide
CID 141264591

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide?
The IUPAC name of 2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide (CID 141264570) is 2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide.
What is the SMILES notation for 2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide?
The canonical SMILES for 2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide is CCC(C(N)=O)N1C=C(CCC(F)(F)F)C=CCC1=O.
What is the InChIKey of 2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide?
The InChIKey is WXPHHBYBUOZIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-2-10(12(17)20)18-8-9(4-3-5-11(18)19)6-7-13(14,15)16/h3-4,8,10H,2,5-7H2,1H3,(H2,17,20).
What are the key properties of 2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide?
2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide has a molecular weight of 290.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide is sourced from PubChem (CID 141264570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).