2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one

C12H21F3N2O — CID 77073242

IUPAC2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)C(N)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-11(2,3)9(16)10(18)17-6-4-8(5-7-17)12(13,14)15/h8-9H,4-7,16H2,1-3H3
InChIKeyYORBFCHJWHKBQB-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.16
Rot. Bonds1

About 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one

2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one (PubChem CID 77073242) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
PubChem CID77073242
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)C(N)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O/c1-11(2,3)9(16)10(18)17-6-4-8(5-7-17)12(13,14)15/h8-9H,4-7,16H2,1-3H3
InChIKeyYORBFCHJWHKBQB-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
CID 77002418
(2R)-2-amino-3,3-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
CID 103929400
(2S)-2-amino-1-[4-(trifluoromethyl)piperidin-1-yl]hexan-1-one
CID 103831247
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
CID 66952617
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]acetamide;hydrochloride
CID 119727585
4-(2-amino-3,3-dimethylbutanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 76894523
ethane;1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 143567977
(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 129494463
(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119900202
N-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]methanesulfonamide
CID 61164096

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one (CID 77073242) is 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one is CC(C)(C)C(N)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The InChIKey is YORBFCHJWHKBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c1-11(2,3)9(16)10(18)17-6-4-8(5-7-17)12(13,14)15/h8-9H,4-7,16H2,1-3H3.
What are the key properties of 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one has a molecular weight of 266.31 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 77073242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).