1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone

C13H16F2N2O — CID 176515261

IUPAC1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESN[C@@H]1CCCN(C(=O)Cc2cc(F)ccc2F)C1
InChIInChI=1S/C13H16F2N2O/c14-10-3-4-12(15)9(6-10)7-13(18)17-5-1-2-11(16)8-17/h3-4,6,11H,1-2,5,7-8,16H2/t11-/m1/s1
InChIKeyNGWJACQDOVGEBE-LLVKDONJSA-N
MW254.28 g/mol
LogP1.46
Rot. Bonds2

About 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone

1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone (PubChem CID 176515261) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
PubChem CID176515261
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
SMILESN[C@@H]1CCCN(C(=O)Cc2cc(F)ccc2F)C1
InChIInChI=1S/C13H16F2N2O/c14-10-3-4-12(15)9(6-10)7-13(18)17-5-1-2-11(16)8-17/h3-4,6,11H,1-2,5,7-8,16H2/t11-/m1/s1
InChIKeyNGWJACQDOVGEBE-LLVKDONJSA-N
XLogP1.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-(2,5-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 98024202
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
2-(2,5-difluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119490122
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
1-[2-(2,5-difluorophenyl)acetyl]piperidine-4-carboxamide
CID 119138730
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
CID 176515880
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,5-difluorophenyl)ethanone;hydrochloride
CID 119636794

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone (CID 176515261) is 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone is N[C@@H]1CCCN(C(=O)Cc2cc(F)ccc2F)C1.
What is the InChIKey of 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
The InChIKey is NGWJACQDOVGEBE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-10-3-4-12(15)9(6-10)7-13(18)17-5-1-2-11(16)8-17/h3-4,6,11H,1-2,5,7-8,16H2/t11-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone?
1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone has a molecular weight of 254.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 176515261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).