2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline

C14H13F2NO2S — CID 102879980

IUPAC2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2ccc(N)c(F)c2)c(F)c1
InChIInChI=1S/C14H13F2NO2S/c1-19-10-3-2-9(12(15)6-10)8-20(18)11-4-5-14(17)13(16)7-11/h2-7H,8,17H2,1H3
InChIKeyFUYMUZJQSMDLCY-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.86
Rot. Bonds4

About 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline

2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline (PubChem CID 102879980) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
PubChem CID102879980
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2ccc(N)c(F)c2)c(F)c1
InChIInChI=1S/C14H13F2NO2S/c1-19-10-3-2-9(12(15)6-10)8-20(18)11-4-5-14(17)13(16)7-11/h2-7H,8,17H2,1H3
InChIKeyFUYMUZJQSMDLCY-UHFFFAOYSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.86
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

4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
2-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81191169
2-fluoro-4-[2-(4-methoxyphenoxy)ethylsulfinyl]aniline
CID 81192299
2-fluoro-4-methoxyaniline
CID 3756383
3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 102879973
2-fluoro-4-(methoxymethylsulfinyl)aniline
CID 81191003
[3-fluoro-4-[(3-methoxyphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328422
4-[(2-bromo-4-fluorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190576
1-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]propan-2-amine
CID 102879995
4-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-methoxybenzonitrile
CID 106794550
3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline
CID 81155187
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
The IUPAC name of 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline (CID 102879980) is 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
The canonical SMILES for 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline is COc1ccc(CS(=O)c2ccc(N)c(F)c2)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
The InChIKey is FUYMUZJQSMDLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-19-10-3-2-9(12(15)6-10)8-20(18)11-4-5-14(17)13(16)7-11/h2-7H,8,17H2,1H3.
What are the key properties of 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline?
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline has a molecular weight of 297.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 102879980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).