2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one

C12H21F3N2O — CID 79812146

IUPAC2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC1(C)CCCN(C(=O)C(C)(N)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-10(2)5-4-7-17(8-6-10)9(18)11(3,16)12(13,14)15/h4-8,16H2,1-3H3
InChIKeyOEIBPOXUGMAUBY-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.30
Rot. Bonds1

About 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one

2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one (PubChem CID 79812146) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
PubChem CID79812146
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC1(C)CCCN(C(=O)C(C)(N)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-10(2)5-4-7-17(8-6-10)9(18)11(3,16)12(13,14)15/h4-8,16H2,1-3H3
InChIKeyOEIBPOXUGMAUBY-UHFFFAOYSA-N
XLogP2.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3,3,3-trifluoro-1-(3-methoxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 107392341
2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79796528
2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103495390
2-amino-3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 107218232
(3R)-1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-3-carboxylic acid
CID 81120268
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
2-amino-3,3,3-trifluoro-2-methyl-1-(2,2,6,6-tetramethylmorpholin-4-yl)propan-1-one
CID 102743767
2-amino-3,3,3-trifluoro-2-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]propan-1-one
CID 79805487
2-amino-3,3,3-trifluoro-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 79793264
2-amino-1-[4-(cyclopropylmethyl)piperazin-1-yl]-3,3,3-trifluoro-2-methylpropan-1-one
CID 79804808
1-(3,3-dimethylpyrrolidin-1-yl)-2,2-difluoropropan-1-one
CID 126993688
2,2,2-trifluoro-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406145

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one (CID 79812146) is 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one is CC1(C)CCCN(C(=O)C(C)(N)C(F)(F)F)CC1.
What is the InChIKey of 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The InChIKey is OEIBPOXUGMAUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-10(2)5-4-7-17(8-6-10)9(18)11(3,16)12(13,14)15/h4-8,16H2,1-3H3.
What are the key properties of 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one has a molecular weight of 266.31 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one is sourced from PubChem (CID 79812146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).