[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine

C13H20FNO2S — CID 107881607

IUPAC[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine
SMILESCC(C)CCS(=O)(=O)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FNO2S/c1-10(2)5-6-18(16,17)9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyYSUCMDUUTXFJMZ-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.25
Rot. Bonds6

About [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine

[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine (PubChem CID 107881607) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine
PubChem CID107881607
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine
SMILESCC(C)CCS(=O)(=O)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FNO2S/c1-10(2)5-6-18(16,17)9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10H,5-6,8-9,15H2,1-2H3
InChIKeyYSUCMDUUTXFJMZ-UHFFFAOYSA-N
XLogP2.25
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 114012326
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107878711
[2-fluoro-5-[(4-fluorophenyl)sulfonylmethyl]phenyl]methanamine
CID 107881466
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
3-(aminomethyl)-4-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 28716883
3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
CID 107751676
2-[3-(aminomethyl)-4-fluorophenyl]ethanamine
CID 55255604
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 107878305
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine
CID 107880581
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499
[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methanamine
CID 28996219

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine (CID 107881607) is [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine is CC(C)CCS(=O)(=O)Cc1ccc(F)c(CN)c1.
What is the InChIKey of [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine?
The InChIKey is YSUCMDUUTXFJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-10(2)5-6-18(16,17)9-11-3-4-13(14)12(7-11)8-15/h3-4,7,10H,5-6,8-9,15H2,1-2H3.
What are the key properties of [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine?
[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine has a molecular weight of 273.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 107881607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).