1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride

C17H24ClF3N2O2 — CID 119545847

IUPAC1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCc2ccccc2OC(F)(F)F)CC1.Cl
InChIInChI=1S/C17H23F3N2O2.ClH/c1-21-12-13-8-10-22(11-9-13)16(23)7-6-14-4-2-3-5-15(14)24-17(18,19)20;/h2-5,13,21H,6-12H2,1H3;1H
InChIKeyWKQXBOIRAUQCAK-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride

1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride (PubChem CID 119545847) has the molecular formula C17H24ClF3N2O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
PubChem CID119545847
Molecular FormulaC17H24ClF3N2O2
Molecular Weight380.84 g/mol
Exact Mass380.15
IUPAC Name1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCc2ccccc2OC(F)(F)F)CC1.Cl
InChIInChI=1S/C17H23F3N2O2.ClH/c1-21-12-13-8-10-22(11-9-13)16(23)7-6-14-4-2-3-5-15(14)24-17(18,19)20;/h2-5,13,21H,6-12H2,1H3;1H
InChIKeyWKQXBOIRAUQCAK-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 124613138
1-[4-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 119562922
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119663869
3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119542780
4,4,4-trifluoro-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119546844
2-(2,6-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119545416
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543706
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119542661

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride (CID 119545847) is 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride is CNCC1CCN(C(=O)CCc2ccccc2OC(F)(F)F)CC1.Cl.
What is the InChIKey of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The InChIKey is WKQXBOIRAUQCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2.ClH/c1-21-12-13-8-10-22(11-9-13)16(23)7-6-14-4-2-3-5-15(14)24-17(18,19)20;/h2-5,13,21H,6-12H2,1H3;1H.
What are the key properties of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride has a molecular weight of 380.84 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 119545847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).