[2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine

C16H18FNOS — CID 107881573

IUPAC[2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine
SMILESCc1ccccc1CS(=O)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C16H18FNOS/c1-12-4-2-3-5-14(12)11-20(19)10-13-6-7-16(17)15(8-13)9-18/h2-8H,9-11,18H2,1H3
InChIKeyKAQKBQMPFINBQH-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.04
Rot. Bonds5

About [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine

[2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine (PubChem CID 107881573) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine
PubChem CID107881573
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name[2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine
SMILESCc1ccccc1CS(=O)Cc1ccc(F)c(CN)c1
InChIInChI=1S/C16H18FNOS/c1-12-4-2-3-5-14(12)11-20(19)10-13-6-7-16(17)15(8-13)9-18/h2-8H,9-11,18H2,1H3
InChIKeyKAQKBQMPFINBQH-UHFFFAOYSA-N
XLogP3.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 47022745
[5-fluoro-2-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine
CID 81333163
1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 51113106
[2-fluoro-5-(3-methylbutylsulfinylmethyl)phenyl]methanamine
CID 114012326
2-[(2-methylphenyl)methylsulfinyl]ethanamine
CID 62769461
[4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine
CID 81333734
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-[(2-methylphenyl)methyl]ethanamine
CID 43588378
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
[5-(cyclopentylsulfinylmethyl)-2-fluorophenyl]methanamine
CID 107881574
[5-(benzylsulfinylmethyl)-2-methoxyphenyl]methanamine
CID 81329220
2-[3-(aminomethyl)-4-fluorophenyl]ethanamine
CID 55255604
1-[(2-methylphenyl)methylsulfinyl]propan-2-amine
CID 64659194

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine?
The IUPAC name of [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine (CID 107881573) is [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine.
What is the SMILES notation for [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine?
The canonical SMILES for [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine is Cc1ccccc1CS(=O)Cc1ccc(F)c(CN)c1.
What is the InChIKey of [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine?
The InChIKey is KAQKBQMPFINBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-12-4-2-3-5-14(12)11-20(19)10-13-6-7-16(17)15(8-13)9-18/h2-8H,9-11,18H2,1H3.
What are the key properties of [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine?
[2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine has a molecular weight of 291.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine is sourced from PubChem (CID 107881573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).