1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone

C13H21F3N2O — CID 167481022

IUPAC1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone
SMILESCC1(C)C2CN(C(=O)CNC(C)(C)C(F)(F)F)CC21
InChIInChI=1S/C13H21F3N2O/c1-11(2)8-6-18(7-9(8)11)10(19)5-17-12(3,4)13(14,15)16/h8-9,17H,5-7H2,1-4H3
InChIKeyYWHAXOZDYZUBPQ-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.03
Rot. Bonds3

About 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone

1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone (PubChem CID 167481022) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone
PubChem CID167481022
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone
SMILESCC1(C)C2CN(C(=O)CNC(C)(C)C(F)(F)F)CC21
InChIInChI=1S/C13H21F3N2O/c1-11(2)8-6-18(7-9(8)11)10(19)5-17-12(3,4)13(14,15)16/h8-9,17H,5-7H2,1-4H3
InChIKeyYWHAXOZDYZUBPQ-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-4,4-difluoropyrrolidin-2-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 68260773
(2R)-2-amino-3,3,3-trifluoro-2-methyl-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 118444480
(2S)-2-amino-3,3,3-trifluoro-2-methyl-1-[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 118444481
N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 153298374
N-[[(1R,3R,5R)-2-tert-butyl-3-methyl-2-azabicyclo[3.1.0]hexan-5-yl]methyl]-3,3,3-trifluoropropanamide
CID 153298515
2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-N-propan-2-ylacetamide
CID 156518022
6,6-Dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 165388062
N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 166156959
N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-formamidopropanamide
CID 166157150
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 167094324
N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 167094336
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-2,2,2-trifluoroacetamide
CID 167203414

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone?
The IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone (CID 167481022) is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone.
What is the SMILES notation for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone?
The canonical SMILES for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone is CC1(C)C2CN(C(=O)CNC(C)(C)C(F)(F)F)CC21.
What is the InChIKey of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone?
The InChIKey is YWHAXOZDYZUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-11(2)8-6-18(7-9(8)11)10(19)5-17-12(3,4)13(14,15)16/h8-9,17H,5-7H2,1-4H3.
What are the key properties of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone?
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone has a molecular weight of 278.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethanone is sourced from PubChem (CID 167481022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).