1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride

C17H24ClF3N2O2 — CID 119595712

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CCc2ccc(OC(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C17H23F3N2O2.ClH/c1-12(21)14-3-2-10-22(11-14)16(23)9-6-13-4-7-15(8-5-13)24-17(18,19)20;/h4-5,7-8,12,14H,2-3,6,9-11,21H2,1H3;1H
InChIKeyMYYHGPHGCYGGQN-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.53
Rot. Bonds5

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride (PubChem CID 119595712) has the molecular formula C17H24ClF3N2O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
PubChem CID119595712
Molecular FormulaC17H24ClF3N2O2
Molecular Weight380.84 g/mol
Exact Mass380.15
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
SMILESCC(N)C1CCCN(C(=O)CCc2ccc(OC(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C17H23F3N2O2.ClH/c1-12(21)14-3-2-10-22(11-14)16(23)9-6-13-4-7-15(8-5-13)24-17(18,19)20;/h4-5,7-8,12,14H,2-3,6,9-11,21H2,1H3;1H
InChIKeyMYYHGPHGCYGGQN-UHFFFAOYSA-N
XLogP3.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119594046
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119593343
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119593429
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
1-(3-methylpiperazin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119579614
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 81487520
1-[3-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119593930
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone;hydrochloride
CID 119381637
(2R)-4-[3-[4-(trifluoromethoxy)phenyl]propanoyl]morpholine-2-carboxamide
CID 95174211
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;dihydrochloride
CID 119596760
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120996743
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;dihydrochloride
CID 118599221

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride (CID 119595712) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride is CC(N)C1CCCN(C(=O)CCc2ccc(OC(F)(F)F)cc2)C1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The InChIKey is MYYHGPHGCYGGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2.ClH/c1-12(21)14-3-2-10-22(11-14)16(23)9-6-13-4-7-15(8-5-13)24-17(18,19)20;/h4-5,7-8,12,14H,2-3,6,9-11,21H2,1H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride has a molecular weight of 380.84 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 119595712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).