1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride

C15H21ClF2N2O — CID 120727582

IUPAC1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)Cc2ccc(F)cc2F)C1
InChIInChI=1S/C15H20F2N2O.ClH/c16-13-4-3-12(14(17)9-13)8-15(20)19-7-1-2-11(10-19)5-6-18;/h3-4,9,11H,1-2,5-8,10,18H2;1H
InChIKeyQCTJJPNVCKOMDT-UHFFFAOYSA-N
MW318.79 g/mol
LogP2.52
Rot. Bonds4

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

1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride (PubChem CID 120727582) 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-(2,4-difluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
PubChem CID120727582
Molecular FormulaC15H21ClF2N2O
Molecular Weight318.79 g/mol
Exact Mass318.13
IUPAC Name1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)Cc2ccc(F)cc2F)C1
InChIInChI=1S/C15H20F2N2O.ClH/c16-13-4-3-12(14(17)9-13)8-15(20)19-7-1-2-11(10-19)5-6-18;/h3-4,9,11H,1-2,5-8,10,18H2;1H
InChIKeyQCTJJPNVCKOMDT-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-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 120727493
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 176515261
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
2-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63762828
[3-(2-aminoethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 63766318
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 63765744
methyl 4-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42381858

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride (CID 120727582) is 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride is Cl.NCCC1CCCN(C(=O)Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride?
The InChIKey is QCTJJPNVCKOMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O.ClH/c16-13-4-3-12(14(17)9-13)8-15(20)19-7-1-2-11(10-19)5-6-18;/h3-4,9,11H,1-2,5-8,10,18H2;1H.
What are the key properties of 1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride?
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-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-(2,4-difluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 120727582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).