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

C14H14FNO2S — CID 81184508

IUPAC5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2ccc(F)cc2N)cc1
InChIInChI=1S/C14H14FNO2S/c1-18-12-5-2-10(3-6-12)9-19(17)14-7-4-11(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyQQHXNWZELPROLY-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.72
Rot. Bonds4

About 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline

5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline (PubChem CID 81184508) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
PubChem CID81184508
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline
SMILESCOc1ccc(CS(=O)c2ccc(F)cc2N)cc1
InChIInChI=1S/C14H14FNO2S/c1-18-12-5-2-10(3-6-12)9-19(17)14-7-4-11(15)8-13(14)16/h2-8H,9,16H2,1H3
InChIKeyQQHXNWZELPROLY-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

2-[(4-ethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81186273
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81201044
5-fluoro-2-[(5-fluoro-2-methylphenyl)methylsulfinyl]aniline
CID 105376341
5-fluoro-2-[(4-methoxyphenyl)methyl]aniline
CID 18794484
2-[(4-methoxyphenyl)methylsulfinyl]-6-methylaniline
CID 81186594
5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 19627149
5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406
2-[(2,5-dimethylphenyl)methylsulfinyl]-5-fluoroaniline
CID 81184350
[4-[(2,5-difluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328368
4-fluoro-2-[(4-methoxyphenyl)methyl]aniline
CID 105489347
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline?
The IUPAC name of 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline (CID 81184508) is 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline?
The canonical SMILES for 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline is COc1ccc(CS(=O)c2ccc(F)cc2N)cc1.
What is the InChIKey of 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline?
The InChIKey is QQHXNWZELPROLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-18-12-5-2-10(3-6-12)9-19(17)14-7-4-11(15)8-13(14)16/h2-8H,9,16H2,1H3.
What are the key properties of 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline?
5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline 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 5-fluoro-2-[(4-methoxyphenyl)methylsulfinyl]aniline is sourced from PubChem (CID 81184508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).