2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone

C15H20BrFN2O — CID 119397501

IUPAC2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCNCC1CCCN(C(=O)Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C15H20BrFN2O/c1-18-9-12-3-2-6-19(10-12)15(20)8-11-4-5-14(17)13(16)7-11/h4-5,7,12,18H,2-3,6,8-10H2,1H3
InChIKeyWWGNBQGYKAAGLZ-UHFFFAOYSA-N
MW343.24 g/mol
LogP2.59
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone

2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone (PubChem CID 119397501) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
PubChem CID119397501
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
SMILESCNCC1CCCN(C(=O)Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C15H20BrFN2O/c1-18-9-12-3-2-6-19(10-12)15(20)8-11-4-5-14(17)13(16)7-11/h4-5,7,12,18H,2-3,6,8-10H2,1H3
InChIKeyWWGNBQGYKAAGLZ-UHFFFAOYSA-N
XLogP2.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
2-(3-hydroxyphenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 61399395
1-[4-[2-(3-bromo-4-fluorophenyl)acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55885637
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
4-(3,4-difluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396922
2-(3-fluoro-4-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119538507
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515927
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
CID 176515880
1-[3-(methylaminomethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 61205444
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119397988

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone (CID 119397501) is 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone is CNCC1CCCN(C(=O)Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone?
The InChIKey is WWGNBQGYKAAGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-18-9-12-3-2-6-19(10-12)15(20)8-11-4-5-14(17)13(16)7-11/h4-5,7,12,18H,2-3,6,8-10H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone?
2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone has a molecular weight of 343.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 119397501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).