3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline

C14H14FNO2S — CID 81155330

IUPAC3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CS(=O)c2ccccc2F)c1
InChIInChI=1S/C14H14FNO2S/c1-18-12-7-10(6-11(16)8-12)9-19(17)14-5-3-2-4-13(14)15/h2-8H,9,16H2,1H3
InChIKeyGGDUKTWKHOPVON-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.72
Rot. Bonds4

About 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline

3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline (PubChem CID 81155330) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline
PubChem CID81155330
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CS(=O)c2ccccc2F)c1
InChIInChI=1S/C14H14FNO2S/c1-18-12-7-10(6-11(16)8-12)9-19(17)14-5-3-2-4-13(14)15/h2-8H,9,16H2,1H3
InChIKeyGGDUKTWKHOPVON-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline
CID 81155187
1-[(2-fluorophenyl)sulfinylmethyl]-3,5-dimethylbenzene
CID 63791578
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
3-methoxy-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753943
1-fluoro-2-(methoxymethylsulfinyl)benzene
CID 65364545
2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 61302612
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
2-(2-fluorophenyl)sulfinyl-1-(3-methoxyphenyl)-N-methylethanamine
CID 64658527
3-[(2-fluorophenyl)sulfinylmethyl]-6-methoxypyridazine
CID 114268884
3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 55201728
1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine
CID 64658336
5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81184508

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline?
The IUPAC name of 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline (CID 81155330) is 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline.
What is the SMILES notation for 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline?
The canonical SMILES for 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline is COc1cc(N)cc(CS(=O)c2ccccc2F)c1.
What is the InChIKey of 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline?
The InChIKey is GGDUKTWKHOPVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-18-12-7-10(6-11(16)8-12)9-19(17)14-5-3-2-4-13(14)15/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline?
3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline has a molecular weight of 279.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline is sourced from PubChem (CID 81155330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).