3-fluoro-5-(propylsulfinylmethyl)aniline

C10H14FNOS — CID 112648873

IUPAC3-fluoro-5-(propylsulfinylmethyl)aniline
SMILESCCCS(=O)Cc1cc(N)cc(F)c1
InChIInChI=1S/C10H14FNOS/c1-2-3-14(13)7-8-4-9(11)6-10(12)5-8/h4-6H,2-3,7,12H2,1H3
InChIKeyPGUFKYGNLLDUIJ-UHFFFAOYSA-N
MW215.29 g/mol
LogP2.07
Rot. Bonds4

About 3-fluoro-5-(propylsulfinylmethyl)aniline

3-fluoro-5-(propylsulfinylmethyl)aniline (PubChem CID 112648873) has the molecular formula C10H14FNOS and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-fluoro-5-(propylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(propylsulfinylmethyl)aniline
PubChem CID112648873
Molecular FormulaC10H14FNOS
Molecular Weight215.29 g/mol
Exact Mass215.08
IUPAC Name3-fluoro-5-(propylsulfinylmethyl)aniline
SMILESCCCS(=O)Cc1cc(N)cc(F)c1
InChIInChI=1S/C10H14FNOS/c1-2-3-14(13)7-8-4-9(11)6-10(12)5-8/h4-6H,2-3,7,12H2,1H3
InChIKeyPGUFKYGNLLDUIJ-UHFFFAOYSA-N
XLogP2.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(propylsulfinylmethyl)benzene
CID 139841346
3-[[butyl(methyl)amino]methyl]-5-fluoroaniline
CID 112645907
3-fluoro-5-heptylsulfinylaniline
CID 81181941
3-(butylsulfonylmethyl)-5-fluoroaniline
CID 112648326
3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline
CID 112645909
3-fluoro-5-(iodomethyl)aniline
CID 90064004
3-bromo-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753873
3-fluoro-5-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]aniline
CID 115981205
3-methoxy-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753943
3-(2-methoxyethylsulfinylmethyl)aniline
CID 54594034
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
3-fluoro-5-(octoxymethyl)aniline
CID 112646497

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(propylsulfinylmethyl)aniline?
The IUPAC name of 3-fluoro-5-(propylsulfinylmethyl)aniline (CID 112648873) is 3-fluoro-5-(propylsulfinylmethyl)aniline.
What is the SMILES notation for 3-fluoro-5-(propylsulfinylmethyl)aniline?
The canonical SMILES for 3-fluoro-5-(propylsulfinylmethyl)aniline is CCCS(=O)Cc1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-(propylsulfinylmethyl)aniline?
The InChIKey is PGUFKYGNLLDUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNOS/c1-2-3-14(13)7-8-4-9(11)6-10(12)5-8/h4-6H,2-3,7,12H2,1H3.
What are the key properties of 3-fluoro-5-(propylsulfinylmethyl)aniline?
3-fluoro-5-(propylsulfinylmethyl)aniline has a molecular weight of 215.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(propylsulfinylmethyl)aniline is sourced from PubChem (CID 112648873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).