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

C15H15F2NOS — CID 65444980

IUPAC3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
SMILESCOc1ccc(CCSc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C15H15F2NOS/c1-19-12-4-2-10(3-5-12)6-7-20-15-13(16)8-11(18)9-14(15)17/h2-5,8-9H,6-7,18H2,1H3
InChIKeyGZQIAZYQOCDBIC-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.89
Rot. Bonds5

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

3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline (PubChem CID 65444980) has the molecular formula C15H15F2NOS and a molecular weight of 295.35 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
PubChem CID65444980
Molecular FormulaC15H15F2NOS
Molecular Weight295.35 g/mol
Exact Mass295.08
IUPAC Name3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
SMILESCOc1ccc(CCSc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C15H15F2NOS/c1-19-12-4-2-10(3-5-12)6-7-20-15-13(16)8-11(18)9-14(15)17/h2-5,8-9H,6-7,18H2,1H3
InChIKeyGZQIAZYQOCDBIC-UHFFFAOYSA-N
XLogP3.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.89
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-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline
CID 79140599
3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline
CID 54902347
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 65445923
2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 65444792
3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81192156
2-chloro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline
CID 79149182
3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine
CID 66217832
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
1-[4-[2-(4-methoxyphenyl)ethylsulfanyl]phenyl]ethanamine
CID 65445004
3,5-difluoro-4-(3-fluoropropylsulfanyl)aniline
CID 81113080
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 78763771
1-(3-bromo-4-fluorophenyl)-3-(4-methoxyphenyl)-2-methylpropan-2-amine
CID 63273009

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline?
The IUPAC name of 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline (CID 65444980) is 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline.
What is the SMILES notation for 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline?
The canonical SMILES for 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline is COc1ccc(CCSc2c(F)cc(N)cc2F)cc1.
What is the InChIKey of 3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline?
The InChIKey is GZQIAZYQOCDBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NOS/c1-19-12-4-2-10(3-5-12)6-7-20-15-13(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)ethylsulfanyl]aniline?
3,5-difluoro-4-[2-(4-methoxyphenyl)ethylsulfanyl]aniline has a molecular weight of 295.35 g/mol, XLogP of 3.89, 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)ethylsulfanyl]aniline is sourced from PubChem (CID 65444980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).