[4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine

C13H20FNOS — CID 107766810

IUPAC[4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine
SMILESCCCCCS(=O)Cc1cc(F)ccc1CN
InChIInChI=1S/C13H20FNOS/c1-2-3-4-7-17(16)10-12-8-13(14)6-5-11(12)9-15/h5-6,8H,2-4,7,9-10,15H2,1H3
InChIKeyVOGUSWMAEPTYSN-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.72
Rot. Bonds7

About [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine

[4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine (PubChem CID 107766810) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine
PubChem CID107766810
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name[4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine
SMILESCCCCCS(=O)Cc1cc(F)ccc1CN
InChIInChI=1S/C13H20FNOS/c1-2-3-4-7-17(16)10-12-8-13(14)6-5-11(12)9-15/h5-6,8H,2-4,7,9-10,15H2,1H3
InChIKeyVOGUSWMAEPTYSN-UHFFFAOYSA-N
XLogP2.72
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-fluoro-2-[(4-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328809
3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propan-1-amine
CID 102621904
[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
[5-fluoro-2-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine
CID 81333163
2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide
CID 114233383
[5-fluoro-2-(hexoxymethyl)phenyl]methanamine
CID 63289474
[2-[(3,4-dichlorophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81333539
[2-[(4-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81328246
[4-fluoro-2-(thiophen-2-ylsulfinylmethyl)phenyl]methanamine
CID 81329556
[2-[(2-bromophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81329052
4-fluoro-2-nonylsulfinylaniline
CID 81182991
2-ethyl-1,4-difluorobenzene;octane
CID 144692824

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine?
The IUPAC name of [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine (CID 107766810) is [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine.
What is the SMILES notation for [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine?
The canonical SMILES for [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine is CCCCCS(=O)Cc1cc(F)ccc1CN.
What is the InChIKey of [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine?
The InChIKey is VOGUSWMAEPTYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-2-3-4-7-17(16)10-12-8-13(14)6-5-11(12)9-15/h5-6,8H,2-4,7,9-10,15H2,1H3.
What are the key properties of [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine?
[4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine has a molecular weight of 257.37 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine is sourced from PubChem (CID 107766810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).