3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C12H21F3N2O2 — CID 58363651

IUPAC3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCCCC(NC(C)(C)C)C(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-5-6-8(17-11(2,3)4)9(18)10(19)16-7-12(13,14)15/h8,17H,5-7H2,1-4H3,(H,16,19)
InChIKeyPSZTXQZZRNRTDT-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.79
Rot. Bonds6

About 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide

3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 58363651) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

Compound Name3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID58363651
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCCCC(NC(C)(C)C)C(=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-5-6-8(17-11(2,3)4)9(18)10(19)16-7-12(13,14)15/h8,17H,5-7H2,1-4H3,(H,16,19)
InChIKeyPSZTXQZZRNRTDT-UHFFFAOYSA-N
XLogP1.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(tert-butylamino)-4-cyclobutyl-N-methyl-2-oxobutanamide;3-(tert-butylamino)-4-cyclobutyl-N-methyl-2-oxobutanamide;3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide;(3S)-3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 161234197
N-(4-acetyl-5-methyl-2-oxohexyl)-3-(tert-butylamino)-2-oxohexanamide
CID 58331696
3-(tert-butylamino)-2-oxo-N-(oxolan-2-ylmethyl)hexanamide
CID 58331756
N-(4-acetyl-5-methyl-2-oxoheptyl)-3-(tert-butylamino)-2-oxohexanamide
CID 58331795
3-(tert-butylamino)-N-[4-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxohexyl]-2-oxohexanamide
CID 58331834
3-(tert-butylamino)-1-(3,3-dimethylazetidin-1-yl)hexane-1,2-dione
CID 58331873
(Z)-4-hexyl-2-tridecan-7-ylsulfanyl-N-(2,2,2-trifluoroethyl)dec-2-enamide
CID 166860269
tert-butyl N-[1-[2-[[1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017544
(2S,3S)-3-amino-2-hydroxy-N-(2,2,2-trifluoroethyl)hexanamide
CID 86762421
3-(tert-butylamino)-4-cyclobutyl-N-ethyl-2-oxobutanamide
CID 58331760
3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid
CID 173113648
2,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 76991747

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The IUPAC name of 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 58363651) is 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide.
What is the SMILES notation for 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The canonical SMILES for 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CCCC(NC(C)(C)C)C(=O)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is PSZTXQZZRNRTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-5-6-8(17-11(2,3)4)9(18)10(19)16-7-12(13,14)15/h8,17H,5-7H2,1-4H3,(H,16,19).
What are the key properties of 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 282.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 58363651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).