[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine

C13H20FNS — CID 107880581

IUPAC[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine
SMILESCC(C)C(C)SCc1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FNS/c1-9(2)10(3)16-8-11-4-5-13(14)12(6-11)7-15/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyMKLATFXHDDGLIE-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.56
Rot. Bonds5

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

[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine (PubChem CID 107880581) has the molecular formula C13H20FNS and a molecular weight of 241.37 g/mol. Its IUPAC name is [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine
PubChem CID107880581
Molecular FormulaC13H20FNS
Molecular Weight241.37 g/mol
Exact Mass241.13
IUPAC Name[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine
SMILESCC(C)C(C)SCc1ccc(F)c(CN)c1
InChIInChI=1S/C13H20FNS/c1-9(2)10(3)16-8-11-4-5-13(14)12(6-11)7-15/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyMKLATFXHDDGLIE-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid
CID 107754366
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107880481
[3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530003
2-[3-(aminomethyl)-4-fluorophenyl]ethanamine
CID 55255604
[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107880544
2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748811
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107878711
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine
CID 107878398
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,3-dimethylbutan-2-amine
CID 43569716
[2-fluoro-5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 107880566
[2-fluoro-5-(3-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107881607

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine (CID 107880581) is [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine is CC(C)C(C)SCc1ccc(F)c(CN)c1.
What is the InChIKey of [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine?
The InChIKey is MKLATFXHDDGLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-9(2)10(3)16-8-11-4-5-13(14)12(6-11)7-15/h4-6,9-10H,7-8,15H2,1-3H3.
What are the key properties of [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine?
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine has a molecular weight of 241.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 107880581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).