1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride

C17H24ClF3N2O — CID 119466508

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCCCC1CN)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H23F3N2O.ClH/c1-12(13-5-4-6-14(10-13)17(18,19)20)9-16(23)22-8-3-2-7-15(22)11-21;/h4-6,10,12,15H,2-3,7-9,11,21H2,1H3;1H
InChIKeyYZDSVTLSRZHLLZ-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.96
Rot. Bonds4

About 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride (PubChem CID 119466508) has the molecular formula C17H24ClF3N2O and a molecular weight of 364.84 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
PubChem CID119466508
Molecular FormulaC17H24ClF3N2O
Molecular Weight364.84 g/mol
Exact Mass364.15
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
SMILESCC(CC(=O)N1CCCCC1CN)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H23F3N2O.ClH/c1-12(13-5-4-6-14(10-13)17(18,19)20)9-16(23)22-8-3-2-7-15(22)11-21;/h4-6,10,12,15H,2-3,7-9,11,21H2,1H3;1H
InChIKeyYZDSVTLSRZHLLZ-UHFFFAOYSA-N
XLogP3.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119648935
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119466567
(3S)-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693007
(3S)-1-[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124688507
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 119469802
1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119632680
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146161
1-[2-(aminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119468531
3-(3-fluorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649913

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride (CID 119466508) is 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride is CC(CC(=O)N1CCCCC1CN)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
The InChIKey is YZDSVTLSRZHLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O.ClH/c1-12(13-5-4-6-14(10-13)17(18,19)20)9-16(23)22-8-3-2-7-15(22)11-21;/h4-6,10,12,15H,2-3,7-9,11,21H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride has a molecular weight of 364.84 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride is sourced from PubChem (CID 119466508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).