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

C13H16BrFN2O — CID 176515881

IUPAC1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
SMILESN[C@@H]1CCCN(C(=O)Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C13H16BrFN2O/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/t10-/m1/s1
InChIKeyDZAKJBQCBRTWRS-SNVBAGLBSA-N
MW315.19 g/mol
LogP2.08
Rot. Bonds2

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

1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone (PubChem CID 176515881) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
PubChem CID176515881
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
SMILESN[C@@H]1CCCN(C(=O)Cc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C13H16BrFN2O/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/t10-/m1/s1
InChIKeyDZAKJBQCBRTWRS-SNVBAGLBSA-N
XLogP2.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.08
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;hydrochloride
CID 176515880
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 102983742
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
1-(3-aminopiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 61297397
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
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
2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119397501
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone?
The IUPAC name of 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone (CID 176515881) is 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone is 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?
The InChIKey is DZAKJBQCBRTWRS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrFN2O/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/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone?
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone has a molecular weight of 315.19 g/mol, XLogP of 2.08, 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 is sourced from PubChem (CID 176515881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).