1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride

C15H21Cl2FN2O2 — CID 119518644

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1.Cl
InChIInChI=1S/C15H20ClFN2O2.ClH/c1-10(18)11-4-6-19(7-5-11)15(20)9-21-12-2-3-14(17)13(16)8-12;/h2-3,8,10-11H,4-7,9,18H2,1H3;1H
InChIKeyKKFITHPFECSENY-UHFFFAOYSA-N
MW351.25 g/mol
LogP2.87
Rot. Bonds4

About 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride (PubChem CID 119518644) has the molecular formula C15H21Cl2FN2O2 and a molecular weight of 351.25 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
PubChem CID119518644
Molecular FormulaC15H21Cl2FN2O2
Molecular Weight351.25 g/mol
Exact Mass350.10
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1.Cl
InChIInChI=1S/C15H20ClFN2O2.ClH/c1-10(18)11-4-6-19(7-5-11)15(20)9-21-12-2-3-14(17)13(16)8-12;/h2-3,8,10-11H,4-7,9,18H2,1H3;1H
InChIKeyKKFITHPFECSENY-UHFFFAOYSA-N
XLogP2.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 112630530
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119517242
1-[2-(3-chloro-4-fluorophenoxy)acetyl]-N-propylpiperidine-4-carboxamide
CID 134003439
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119519137
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone;hydrochloride
CID 119518980
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
(4R)-4-[1-[2-(3-chloro-4-fluorophenoxy)acetyl]piperidin-4-yl]-3,3-dimethylazetidin-2-one
CID 129487961
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119516648
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 120659838
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119517972
2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride (CID 119518644) is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride is CC(N)C1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The InChIKey is KKFITHPFECSENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2.ClH/c1-10(18)11-4-6-19(7-5-11)15(20)9-21-12-2-3-14(17)13(16)8-12;/h2-3,8,10-11H,4-7,9,18H2,1H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride has a molecular weight of 351.25 g/mol, XLogP of 2.87, 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-chloro-4-fluorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119518644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).