4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline

C14H12F3NOS — CID 63648643

IUPAC4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
SMILESCSc1ccccc1Oc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NOS/c1-20-13-5-3-2-4-12(13)19-9-6-7-11(18)10(8-9)14(15,16)17/h2-8H,18H2,1H3
InChIKeyPDGUYQSWZOKHMA-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.80
Rot. Bonds3

About 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline

4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline (PubChem CID 63648643) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
PubChem CID63648643
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
SMILESCSc1ccccc1Oc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NOS/c1-20-13-5-3-2-4-12(13)19-9-6-7-11(18)10(8-9)14(15,16)17/h2-8H,18H2,1H3
InChIKeyPDGUYQSWZOKHMA-UHFFFAOYSA-N
XLogP4.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline (CID 63648643) is 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline is CSc1ccccc1Oc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline?
The InChIKey is PDGUYQSWZOKHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c1-20-13-5-3-2-4-12(13)19-9-6-7-11(18)10(8-9)14(15,16)17/h2-8H,18H2,1H3.
What are the key properties of 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline?
4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline has a molecular weight of 299.32 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 63648643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).