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

C12H15F3N2O2 — CID 141264603

IUPAC2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC=C(CC(F)(F)F)CC1=O
InChIInChI=1S/C12H15F3N2O2/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)
InChIKeyCLIHCMZRVOTPMX-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.88
Rot. Bonds4

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

2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide (PubChem CID 141264603) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide.

Molecular Properties

Compound Name2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide
PubChem CID141264603
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide
SMILESCCC(C(N)=O)N1C=CC=C(CC(F)(F)F)CC1=O
InChIInChI=1S/C12H15F3N2O2/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)
InChIKeyCLIHCMZRVOTPMX-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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Related Compounds

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-6-(3,3,3-trifluoropropyl)-3H-azepin-1-yl]butanamide
CID 141264570
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-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide?
The IUPAC name of 2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide (CID 141264603) is 2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide.
What is the SMILES notation for 2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide?
The canonical SMILES for 2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide is CCC(C(N)=O)N1C=CC=C(CC(F)(F)F)CC1=O.
What is the InChIKey of 2-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide?
The InChIKey is CLIHCMZRVOTPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/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-[2-oxo-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide?
2-[2-oxo-4-(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-4-(2,2,2-trifluoroethyl)-3H-azepin-1-yl]butanamide is sourced from PubChem (CID 141264603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).