1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride

C13H17BrClFN2O — CID 176515880

IUPAC1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CCCN(C(=O)Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C13H16BrFN2O.ClH/c14-11-4-3-9(6-12(11)15)7-13(18)17-5-1-2-10(16)8-17;/h3-4,6,10H,1-2,5,7-8,16H2;1H/t10-;/m1./s1
InChIKeyKMOOIGXVOLTIHN-HNCPQSOCSA-N
MW351.65 g/mol
LogP2.50
Rot. Bonds2

About 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride

1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride (PubChem CID 176515880) has the molecular formula C13H17BrClFN2O and a molecular weight of 351.65 g/mol. Its IUPAC name is 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
PubChem CID176515880
Molecular FormulaC13H17BrClFN2O
Molecular Weight351.65 g/mol
Exact Mass350.02
IUPAC Name1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CCCN(C(=O)Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C13H16BrFN2O.ClH/c14-11-4-3-9(6-12(11)15)7-13(18)17-5-1-2-10(16)8-17;/h3-4,6,10H,1-2,5,7-8,16H2;1H/t10-;/m1./s1
InChIKeyKMOOIGXVOLTIHN-HNCPQSOCSA-N
XLogP2.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.65
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 102983742
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
1-(3-aminopiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 61297397
1-(3-aminopiperidin-1-yl)-2-(3-iodophenyl)ethanone;hydrochloride
CID 119378221
1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 176515261
1-(3-aminopiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62048675
1-[(3R)-3-aminopiperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 102983816

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride (CID 176515880) is 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride is Cl.N[C@@H]1CCCN(C(=O)Cc2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride?
The InChIKey is KMOOIGXVOLTIHN-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H16BrFN2O.ClH/c14-11-4-3-9(6-12(11)15)7-13(18)17-5-1-2-10(16)8-17;/h3-4,6,10H,1-2,5,7-8,16H2;1H/t10-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride?
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride has a molecular weight of 351.65 g/mol, XLogP of 2.50, 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-(4-bromo-3-fluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 176515880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).