2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one

C14H26F3N3O — CID 107471862

IUPAC2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3O/c1-13(2,3)8-11(9-18)12(21)20-6-4-19(5-7-20)10-14(15,16)17/h11H,4-10,18H2,1-3H3
InChIKeyHANSUPCNYXLTNZ-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.70
Rot. Bonds4

About 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one

2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one (PubChem CID 107471862) has the molecular formula C14H26F3N3O and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
PubChem CID107471862
Molecular FormulaC14H26F3N3O
Molecular Weight309.38 g/mol
Exact Mass309.20
IUPAC Name2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3O/c1-13(2,3)8-11(9-18)12(21)20-6-4-19(5-7-20)10-14(15,16)17/h11H,4-10,18H2,1-3H3
InChIKeyHANSUPCNYXLTNZ-UHFFFAOYSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 62968051
2-(aminomethyl)-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 107470882
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile
CID 107472554
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
4-[2-(aminomethyl)-4,4-dimethylpentanoyl]-N-ethylpiperazine-1-carboxamide
CID 107471510
2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 81088519
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
4,4-dimethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-amine
CID 62951330
3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 71782653
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one (CID 107471862) is 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one is CC(C)(C)CC(CN)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
The InChIKey is HANSUPCNYXLTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O/c1-13(2,3)8-11(9-18)12(21)20-6-4-19(5-7-20)10-14(15,16)17/h11H,4-10,18H2,1-3H3.
What are the key properties of 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one?
2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one has a molecular weight of 309.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 107471862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).