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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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).