3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline

C15H15F2NO2S — CID 65445923

IUPAC3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
SMILESCOc1ccc(CCS(=O)c2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C15H15F2NO2S/c1-20-12-4-2-10(3-5-12)6-7-21(19)15-13(16)8-11(18)9-14(15)17/h2-5,8-9H,6-7,18H2,1H3
InChIKeyCEXWCAPMEGVMTP-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.91
Rot. Bonds5

About 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline

3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline (PubChem CID 65445923) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
PubChem CID65445923
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
SMILESCOc1ccc(CCS(=O)c2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C15H15F2NO2S/c1-20-12-4-2-10(3-5-12)6-7-21(19)15-13(16)8-11(18)9-14(15)17/h2-5,8-9H,6-7,18H2,1H3
InChIKeyCEXWCAPMEGVMTP-UHFFFAOYSA-N
XLogP2.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.91
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-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81192156
2-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81191169
1,2-difluoro-4-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]benzene
CID 99832944
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 65444980
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81184508
4-(2-tert-butylsulfonylethylsulfinyl)-3,5-difluoroaniline
CID 106728965
4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline
CID 61288023
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
2-fluoro-4-[2-(4-methoxyphenoxy)ethylsulfinyl]aniline
CID 81192299
3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline
CID 81155187
3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline
CID 81155330

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline?
The IUPAC name of 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline (CID 65445923) is 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline is COc1ccc(CCS(=O)c2c(F)cc(N)cc2F)cc1.
What is the InChIKey of 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline?
The InChIKey is CEXWCAPMEGVMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-20-12-4-2-10(3-5-12)6-7-21(19)15-13(16)8-11(18)9-14(15)17/h2-5,8-9H,6-7,18H2,1H3.
What are the key properties of 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline?
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline has a molecular weight of 311.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline is sourced from PubChem (CID 65445923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).