2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline

C14H14FNOS — CID 107350479

IUPAC2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline
SMILESCc1cccc(S(=O)Cc2cccc(N)c2F)c1
InChIInChI=1S/C14H14FNOS/c1-10-4-2-6-12(8-10)18(17)9-11-5-3-7-13(16)14(11)15/h2-8H,9,16H2,1H3
InChIKeyQZAGRRQGEFFURE-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.02
Rot. Bonds3

About 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline

2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline (PubChem CID 107350479) has the molecular formula C14H14FNOS and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline
PubChem CID107350479
Molecular FormulaC14H14FNOS
Molecular Weight263.34 g/mol
Exact Mass263.08
IUPAC Name2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline
SMILESCc1cccc(S(=O)Cc2cccc(N)c2F)c1
InChIInChI=1S/C14H14FNOS/c1-10-4-2-6-12(8-10)18(17)9-11-5-3-7-13(16)14(11)15/h2-8H,9,16H2,1H3
InChIKeyQZAGRRQGEFFURE-UHFFFAOYSA-N
XLogP3.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.02
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

3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline
CID 61286587
4-[(3-methylphenyl)sulfinylmethyl]aniline
CID 55138942
2-[(3-methylphenyl)sulfinylmethyl]benzoic acid
CID 61303781
3-[(3-chlorophenyl)sulfinylmethyl]-2-methylaniline
CID 55101372
[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine
CID 107120141
4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
CID 107909404
4-ethoxy-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 61288075
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]-5-methylaniline
CID 104795741
2-bromo-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 114048900
3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline
CID 107350497
4-(3-methylphenyl)sulfinylbutan-2-amine
CID 64654610
4-(3-methylphenyl)sulfinylbutan-1-amine
CID 81333367

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline (CID 107350479) is 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline is Cc1cccc(S(=O)Cc2cccc(N)c2F)c1.
What is the InChIKey of 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline?
The InChIKey is QZAGRRQGEFFURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNOS/c1-10-4-2-6-12(8-10)18(17)9-11-5-3-7-13(16)14(11)15/h2-8H,9,16H2,1H3.
What are the key properties of 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline?
2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline has a molecular weight of 263.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 107350479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).