4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline

C11H14F3NS — CID 70810093

IUPAC4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline
SMILESCCCNc1ccc(SC)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NS/c1-3-6-15-8-4-5-10(16-2)9(7-8)11(12,13)14/h4-5,7,15H,3,6H2,1-2H3
InChIKeyQKAXTLKQMJXPQK-UHFFFAOYSA-N
MW249.30 g/mol
LogP4.25
Rot. Bonds4

About 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline

4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline (PubChem CID 70810093) has the molecular formula C11H14F3NS and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline
PubChem CID70810093
Molecular FormulaC11H14F3NS
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline
SMILESCCCNc1ccc(SC)c(C(F)(F)F)c1
InChIInChI=1S/C11H14F3NS/c1-3-6-15-8-4-5-10(16-2)9(7-8)11(12,13)14/h4-5,7,15H,3,6H2,1-2H3
InChIKeyQKAXTLKQMJXPQK-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline (CID 70810093) is 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline is CCCNc1ccc(SC)c(C(F)(F)F)c1.
What is the InChIKey of 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline?
The InChIKey is QKAXTLKQMJXPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NS/c1-3-6-15-8-4-5-10(16-2)9(7-8)11(12,13)14/h4-5,7,15H,3,6H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline?
4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline has a molecular weight of 249.30 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-propyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 70810093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).