3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline

C9H10F3NS — CID 28568230

IUPAC3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCSc1cccc(NCC(F)(F)F)c1
InChIInChI=1S/C9H10F3NS/c1-14-8-4-2-3-7(5-8)13-6-9(10,11)12/h2-5,13H,6H2,1H3
InChIKeyCBWXFMUSEBFUQZ-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.38
Rot. Bonds3

About 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline

3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 28568230) has the molecular formula C9H10F3NS and a molecular weight of 221.25 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline
PubChem CID28568230
Molecular FormulaC9H10F3NS
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline
SMILESCSc1cccc(NCC(F)(F)F)c1
InChIInChI=1S/C9H10F3NS/c1-14-8-4-2-3-7(5-8)13-6-9(10,11)12/h2-5,13H,6H2,1H3
InChIKeyCBWXFMUSEBFUQZ-UHFFFAOYSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline (CID 28568230) is 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline is CSc1cccc(NCC(F)(F)F)c1.
What is the InChIKey of 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is CBWXFMUSEBFUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NS/c1-14-8-4-2-3-7(5-8)13-6-9(10,11)12/h2-5,13H,6H2,1H3.
What are the key properties of 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline?
3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 221.25 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 28568230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).