3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline

C15H16FNO2S — CID 81192156

IUPAC3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
SMILESCOc1ccc(CCS(=O)c2ccc(N)cc2F)cc1
InChIInChI=1S/C15H16FNO2S/c1-19-13-5-2-11(3-6-13)8-9-20(18)15-7-4-12(17)10-14(15)16/h2-7,10H,8-9,17H2,1H3
InChIKeyHXNSMOZKBNAKSD-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.77
Rot. Bonds5

About 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline

3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline (PubChem CID 81192156) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
PubChem CID81192156
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
SMILESCOc1ccc(CCS(=O)c2ccc(N)cc2F)cc1
InChIInChI=1S/C15H16FNO2S/c1-19-13-5-2-11(3-6-13)8-9-20(18)15-7-4-12(17)10-14(15)16/h2-7,10H,8-9,17H2,1H3
InChIKeyHXNSMOZKBNAKSD-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.77
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

3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 65445923
3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline
CID 81193026
4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline
CID 61288023
2-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81191169
1,2-difluoro-4-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]benzene
CID 99832944
4-(3-ethoxypropylsulfinyl)-3-fluoroaniline
CID 81193036
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 65444980
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline
CID 61287414
5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81184508
4-(4-amino-2-fluorophenyl)sulfinyl-N,N-dimethylbutanamide
CID 81193147
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline?
The IUPAC name of 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline (CID 81192156) is 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline.
What is the SMILES notation for 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline?
The canonical SMILES for 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline is COc1ccc(CCS(=O)c2ccc(N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline?
The InChIKey is HXNSMOZKBNAKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-19-13-5-2-11(3-6-13)8-9-20(18)15-7-4-12(17)10-14(15)16/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline?
3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline has a molecular weight of 293.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline is sourced from PubChem (CID 81192156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).