3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

C13H18BrFN2O2S — CID 104777744

IUPAC3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCS(=O)(=O)N1CCCC(CNc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H18BrFN2O2S/c1-20(18,19)17-6-2-3-10(9-17)8-16-11-4-5-13(15)12(14)7-11/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeyXMRKZPWDQUIJOW-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.67
Rot. Bonds4

About 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (PubChem CID 104777744) has the molecular formula C13H18BrFN2O2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
PubChem CID104777744
Molecular FormulaC13H18BrFN2O2S
Molecular Weight365.27 g/mol
Exact Mass364.03
IUPAC Name3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCS(=O)(=O)N1CCCC(CNc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H18BrFN2O2S/c1-20(18,19)17-6-2-3-10(9-17)8-16-11-4-5-13(15)12(14)7-11/h4-5,7,10,16H,2-3,6,8-9H2,1H3
InChIKeyXMRKZPWDQUIJOW-UHFFFAOYSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 114839567
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 107583152
4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610681
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
CID 79613286
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79622479
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79612603
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
1-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-3-amine
CID 79778965
2-(2-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79613090

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (CID 104777744) is 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is CS(=O)(=O)N1CCCC(CNc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The InChIKey is XMRKZPWDQUIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2S/c1-20(18,19)17-6-2-3-10(9-17)8-16-11-4-5-13(15)12(14)7-11/h4-5,7,10,16H,2-3,6,8-9H2,1H3.
What are the key properties of 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline has a molecular weight of 365.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 104777744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).