1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride

C16H23ClF2N2O2 — CID 119517558

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C16H22F2N2O2.ClH/c1-10(19)12-5-7-20(8-6-12)16(21)11(2)22-13-3-4-14(17)15(18)9-13;/h3-4,9-12H,5-8,19H2,1-2H3;1H
InChIKeyNPCHWSRMAYLGLO-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.74
Rot. Bonds4

About 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride (PubChem CID 119517558) has the molecular formula C16H23ClF2N2O2 and a molecular weight of 348.82 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride
PubChem CID119517558
Molecular FormulaC16H23ClF2N2O2
Molecular Weight348.82 g/mol
Exact Mass348.14
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C16H22F2N2O2.ClH/c1-10(19)12-5-7-20(8-6-12)16(21)11(2)22-13-3-4-14(17)15(18)9-13;/h3-4,9-12H,5-8,19H2,1-2H3;1H
InChIKeyNPCHWSRMAYLGLO-UHFFFAOYSA-N
XLogP2.74
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one
CID 119517559
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 119520564
2-(3,4-difluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 78767959
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
N-[[1-[2-(3,4-difluorophenoxy)propanoyl]piperidin-4-yl]methyl]acetamide
CID 51096292
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenoxy)propan-1-one
CID 120818307
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119518608
2-(3,4-difluorophenoxy)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 71929445
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119519531
1-[4-(1-aminoethyl)piperidin-1-yl]-2-methoxypropan-1-one
CID 115737084

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride (CID 119517558) is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride is CC(Oc1ccc(F)c(F)c1)C(=O)N1CCC(C(C)N)CC1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride?
The InChIKey is NPCHWSRMAYLGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2.ClH/c1-10(19)12-5-7-20(8-6-12)16(21)11(2)22-13-3-4-14(17)15(18)9-13;/h3-4,9-12H,5-8,19H2,1-2H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride has a molecular weight of 348.82 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119517558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).