3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline

C13H11F2NOS — CID 63649307

IUPAC3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline
SMILESCSc1ccc(Oc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C13H11F2NOS/c1-18-10-4-2-9(3-5-10)17-13-11(14)6-8(16)7-12(13)15/h2-7H,16H2,1H3
InChIKeyHDZCGIIYQAKTOD-UHFFFAOYSA-N
MW267.30 g/mol
LogP4.06
Rot. Bonds3

About 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline

3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline (PubChem CID 63649307) has the molecular formula C13H11F2NOS and a molecular weight of 267.30 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline.

Molecular Properties

Compound Name3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline
PubChem CID63649307
Molecular FormulaC13H11F2NOS
Molecular Weight267.30 g/mol
Exact Mass267.05
IUPAC Name3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline
SMILESCSc1ccc(Oc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C13H11F2NOS/c1-18-10-4-2-9(3-5-10)17-13-11(14)6-8(16)7-12(13)15/h2-7H,16H2,1H3
InChIKeyHDZCGIIYQAKTOD-UHFFFAOYSA-N
XLogP4.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 54.06
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-(4-methylsulfonylphenoxy)aniline
CID 61015522
3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 63457086
3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]aniline
CID 55031499
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
3,5-difluoro-4-(3-fluorophenoxy)aniline
CID 54902903
5-fluoro-2-(4-methylsulfanylphenoxy)aniline
CID 63649631
2-(4-methylsulfanylphenoxy)pyridin-4-amine
CID 63649308
4-(6-bromonaphthalen-2-yl)oxy-3,5-difluoroaniline
CID 63456932
4-(4-chloro-3,5-dimethylphenoxy)-3,5-difluoroaniline
CID 54902859
4-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63647439
4-(4-fluorophenoxy)-3,5-dimethylaniline
CID 91671802
3,5-difluoro-4-(4-methoxyphenyl)sulfanylaniline
CID 54902347

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline?
The IUPAC name of 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline (CID 63649307) is 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline.
What is the SMILES notation for 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline?
The canonical SMILES for 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline is CSc1ccc(Oc2c(F)cc(N)cc2F)cc1.
What is the InChIKey of 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline?
The InChIKey is HDZCGIIYQAKTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NOS/c1-18-10-4-2-9(3-5-10)17-13-11(14)6-8(16)7-12(13)15/h2-7H,16H2,1H3.
What are the key properties of 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline?
3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline has a molecular weight of 267.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline is sourced from PubChem (CID 63649307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).