1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C12H21F3N2O — CID 115270695

IUPAC1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC1(CN)C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-10(2,3)7-9(18)17-6-4-5-11(17,8-16)12(13,14)15/h4-8,16H2,1-3H3
InChIKeyGFUNLPHQFKUKQU-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.30
Rot. Bonds2

About 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 115270695) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID115270695
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCC1(CN)C(F)(F)F
InChIInChI=1S/C12H21F3N2O/c1-10(2,3)7-9(18)17-6-4-5-11(17,8-16)12(13,14)15/h4-8,16H2,1-3H3
InChIKeyGFUNLPHQFKUKQU-UHFFFAOYSA-N
XLogP2.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

(2R)-2-(aminomethyl)-2-tert-butylpiperidine-1-carboxylic acid
CID 66593969
1-(2,2-dimethylazetidin-1-yl)-3,3-dimethylbutan-1-one
CID 130734788
2,2-dimethyl-1-[2-(methylaminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 115267110
1-[2-propyl-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 126769744
2-tert-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 166651726
3,3-dimethyl-1-[2-methyl-2-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 115270808
2-amino-1-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 119326792
2-methyl-1-[2-(methylaminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 115267106
1-[3-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-dimethylbutan-1-one
CID 166255184
1-(3-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 115874379
ethyl 2-(methylaminomethyl)-2-(trifluoromethyl)piperidine-1-carboxylate
CID 115267203
tert-butyl 2-[[(2-chloroacetyl)amino]methyl]-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 146109196

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 115270695) is 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCCC1(CN)C(F)(F)F.
What is the InChIKey of 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is GFUNLPHQFKUKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-10(2,3)7-9(18)17-6-4-5-11(17,8-16)12(13,14)15/h4-8,16H2,1-3H3.
What are the key properties of 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 266.31 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-2-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 115270695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).