2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline

C16H16F3NS — CID 43683371

IUPAC2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCSc1ccccc1NC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NS/c1-11(20-14-9-5-6-10-15(14)21-2)12-7-3-4-8-13(12)16(17,18)19/h3-11,20H,1-2H3
InChIKeyFSMFBHXFOGYQFD-UHFFFAOYSA-N
MW311.37 g/mol
LogP5.60
Rot. Bonds4

About 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline

2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline (PubChem CID 43683371) has the molecular formula C16H16F3NS and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
PubChem CID43683371
Molecular FormulaC16H16F3NS
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
SMILESCSc1ccccc1NC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NS/c1-11(20-14-9-5-6-10-15(14)21-2)12-7-3-4-8-13(12)16(17,18)19/h3-11,20H,1-2H3
InChIKeyFSMFBHXFOGYQFD-UHFFFAOYSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.37
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline?
The IUPAC name of 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline (CID 43683371) is 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline.
What is the SMILES notation for 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline?
The canonical SMILES for 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline is CSc1ccccc1NC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline?
The InChIKey is FSMFBHXFOGYQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NS/c1-11(20-14-9-5-6-10-15(14)21-2)12-7-3-4-8-13(12)16(17,18)19/h3-11,20H,1-2H3.
What are the key properties of 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline?
2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline has a molecular weight of 311.37 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline is sourced from PubChem (CID 43683371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).