6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline

C9H9F4NS — CID 59638647

IUPAC6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline
SMILESCc1c(SC(F)(F)F)cc(F)c(N)c1C
InChIInChI=1S/C9H9F4NS/c1-4-5(2)8(14)6(10)3-7(4)15-9(11,12)13/h3H,14H2,1-2H3
InChIKeyILZCXNROCSNTML-UHFFFAOYSA-N
MW239.24 g/mol
LogP3.64
Rot. Bonds1

About 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline

6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline (PubChem CID 59638647) has the molecular formula C9H9F4NS and a molecular weight of 239.24 g/mol. Its IUPAC name is 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline
PubChem CID59638647
Molecular FormulaC9H9F4NS
Molecular Weight239.24 g/mol
Exact Mass239.04
IUPAC Name6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline
SMILESCc1c(SC(F)(F)F)cc(F)c(N)c1C
InChIInChI=1S/C9H9F4NS/c1-4-5(2)8(14)6(10)3-7(4)15-9(11,12)13/h3H,14H2,1-2H3
InChIKeyILZCXNROCSNTML-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 53.64
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 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline (CID 59638647) is 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline is Cc1c(SC(F)(F)F)cc(F)c(N)c1C.
What is the InChIKey of 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is ILZCXNROCSNTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NS/c1-4-5(2)8(14)6(10)3-7(4)15-9(11,12)13/h3H,14H2,1-2H3.
What are the key properties of 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline?
6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 239.24 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,3-dimethyl-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 59638647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).