2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline

C15H14F3NS — CID 138756995

IUPAC2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline
SMILESCSCc1ccccc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F3NS/c1-20-10-11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15(16,17)18/h2-9,19H,10H2,1H3
InChIKeyVTOKYPOZIZCBPP-UHFFFAOYSA-N
MW297.35 g/mol
LogP5.31
Rot. Bonds4

About 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline

2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline (PubChem CID 138756995) has the molecular formula C15H14F3NS and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline
PubChem CID138756995
Molecular FormulaC15H14F3NS
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline
SMILESCSCc1ccccc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H14F3NS/c1-20-10-11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15(16,17)18/h2-9,19H,10H2,1H3
InChIKeyVTOKYPOZIZCBPP-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.35
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline (CID 138756995) is 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline is CSCc1ccccc1Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline?
The InChIKey is VTOKYPOZIZCBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NS/c1-20-10-11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15(16,17)18/h2-9,19H,10H2,1H3.
What are the key properties of 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline?
2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline has a molecular weight of 297.35 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-N-[2-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 138756995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).