[2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine

C13H20FNOS — CID 107767482

IUPAC[2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine
SMILESCC(C)CCS(=O)Cc1cccc(CN)c1F
InChIInChI=1S/C13H20FNOS/c1-10(2)6-7-17(16)9-12-5-3-4-11(8-15)13(12)14/h3-5,10H,6-9,15H2,1-2H3
InChIKeyFUVHEVJCJMBOHB-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.58
Rot. Bonds6

About [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine

[2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine (PubChem CID 107767482) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine
PubChem CID107767482
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name[2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine
SMILESCC(C)CCS(=O)Cc1cccc(CN)c1F
InChIInChI=1S/C13H20FNOS/c1-10(2)6-7-17(16)9-12-5-3-4-11(8-15)13(12)14/h3-5,10H,6-9,15H2,1-2H3
InChIKeyFUVHEVJCJMBOHB-UHFFFAOYSA-N
XLogP2.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 114012326
[2-fluoro-3-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
CID 107120148
[2-fluoro-3-[(2-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 107120145
N-[2-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)acetamide
CID 107767444
3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine
CID 102864618
4-chloro-2-(3-methylbutylsulfinylmethyl)aniline
CID 107753972
[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine
CID 107120141
(2-fluoro-3-propylphenyl)methanamine
CID 139576799
[2-fluoro-3-(3-methylbutan-2-yloxymethyl)phenyl]methanamine
CID 107114173
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N,2-dimethylbutan-1-amine
CID 107113089
5-[(2-methylphenyl)methylsulfinyl]pentan-2-amine
CID 64659388
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N,3-dimethylbutan-2-amine
CID 107113121

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine?
The IUPAC name of [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine (CID 107767482) is [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine.
What is the SMILES notation for [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine?
The canonical SMILES for [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine is CC(C)CCS(=O)Cc1cccc(CN)c1F.
What is the InChIKey of [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine?
The InChIKey is FUVHEVJCJMBOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-10(2)6-7-17(16)9-12-5-3-4-11(8-15)13(12)14/h3-5,10H,6-9,15H2,1-2H3.
What are the key properties of [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine?
[2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine has a molecular weight of 257.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(3-methylbutylsulfinylmethyl)phenyl]methanamine is sourced from PubChem (CID 107767482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).