3-methyl-4-(trifluoromethylsulfanyl)aniline

C8H8F3NS — CID 10845984

IUPAC3-methyl-4-(trifluoromethylsulfanyl)aniline
SMILESCc1cc(N)ccc1SC(F)(F)F
InChIInChI=1S/C8H8F3NS/c1-5-4-6(12)2-3-7(5)13-8(9,10)11/h2-4H,12H2,1H3
InChIKeyKYTGREIWAGIICV-UHFFFAOYSA-N
MW207.22 g/mol
LogP3.19
Rot. Bonds1

About 3-methyl-4-(trifluoromethylsulfanyl)aniline

3-methyl-4-(trifluoromethylsulfanyl)aniline (PubChem CID 10845984) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethylsulfanyl)aniline
PubChem CID10845984
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC Name3-methyl-4-(trifluoromethylsulfanyl)aniline
SMILESCc1cc(N)ccc1SC(F)(F)F
InChIInChI=1S/C8H8F3NS/c1-5-4-6(12)2-3-7(5)13-8(9,10)11/h2-4H,12H2,1H3
InChIKeyKYTGREIWAGIICV-UHFFFAOYSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-methyl-4-(trifluoromethylsulfanyl)aniline (CID 10845984) is 3-methyl-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-methyl-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-methyl-4-(trifluoromethylsulfanyl)aniline is Cc1cc(N)ccc1SC(F)(F)F.
What is the InChIKey of 3-methyl-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is KYTGREIWAGIICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c1-5-4-6(12)2-3-7(5)13-8(9,10)11/h2-4H,12H2,1H3.
What are the key properties of 3-methyl-4-(trifluoromethylsulfanyl)aniline?
3-methyl-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 207.22 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 10845984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).