1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride

C15H21ClF2N2O — CID 120727493

IUPAC1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)Cc2c(F)cccc2F)C1
InChIInChI=1S/C15H20F2N2O.ClH/c16-13-4-1-5-14(17)12(13)9-15(20)19-8-2-3-11(10-19)6-7-18;/h1,4-5,11H,2-3,6-10,18H2;1H
InChIKeyNYCQXVFFGBSHEK-UHFFFAOYSA-N
MW318.79 g/mol
LogP2.52
Rot. Bonds4

About 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride

1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride (PubChem CID 120727493) has the molecular formula C15H21ClF2N2O and a molecular weight of 318.79 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
PubChem CID120727493
Molecular FormulaC15H21ClF2N2O
Molecular Weight318.79 g/mol
Exact Mass318.13
IUPAC Name1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)Cc2c(F)cccc2F)C1
InChIInChI=1S/C15H20F2N2O.ClH/c16-13-4-1-5-14(17)12(13)9-15(20)19-8-2-3-11(10-19)6-7-18;/h1,4-5,11H,2-3,6-10,18H2;1H
InChIKeyNYCQXVFFGBSHEK-UHFFFAOYSA-N
XLogP2.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95548860
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 119934548
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
N-(2-aminoethyl)-1-[2-(2,6-difluorophenyl)acetyl]piperidine-3-carboxamide;hydrochloride
CID 119482040
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45237227
[(3R)-3-(2-aminoethyl)piperidin-1-yl]-[2-(2-fluorophenyl)phenyl]methanone
CID 28766858
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63765937
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 120727725
4-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95532286
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride (CID 120727493) is 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride is Cl.NCCC1CCCN(C(=O)Cc2c(F)cccc2F)C1.
What is the InChIKey of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride?
The InChIKey is NYCQXVFFGBSHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O.ClH/c16-13-4-1-5-14(17)12(13)9-15(20)19-8-2-3-11(10-19)6-7-18;/h1,4-5,11H,2-3,6-10,18H2;1H.
What are the key properties of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride?
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride has a molecular weight of 318.79 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 120727493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).