1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride

C14H17ClF2N2O — CID 126774517

IUPAC1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCl.NC1CCCN(C(=O)C=Cc2c(F)cccc2F)C1
InChIInChI=1S/C14H16F2N2O.ClH/c15-12-4-1-5-13(16)11(12)6-7-14(19)18-8-2-3-10(17)9-18;/h1,4-7,10H,2-3,8-9,17H2;1H
InChIKeyQJILBGOHLWLENZ-UHFFFAOYSA-N
MW302.75 g/mol
LogP2.35
Rot. Bonds2

About 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride

1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride (PubChem CID 126774517) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
PubChem CID126774517
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCl.NC1CCCN(C(=O)C=Cc2c(F)cccc2F)C1
InChIInChI=1S/C14H16F2N2O.ClH/c15-12-4-1-5-13(16)11(12)6-7-14(19)18-8-2-3-10(17)9-18;/h1,4-7,10H,2-3,8-9,17H2;1H
InChIKeyQJILBGOHLWLENZ-UHFFFAOYSA-N
XLogP2.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 126782973
[(3R)-3-aminopiperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 102978457
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56509303
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 126778667
1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 126795116
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride (CID 126774517) is 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride is Cl.NC1CCCN(C(=O)C=Cc2c(F)cccc2F)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is QJILBGOHLWLENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O.ClH/c15-12-4-1-5-13(16)11(12)6-7-14(19)18-8-2-3-10(17)9-18;/h1,4-7,10H,2-3,8-9,17H2;1H.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride?
1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 302.75 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 126774517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).