2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C13H18F3NS — CID 62584662

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCc1ccc(SC(C)CNCC(F)(F)F)cc1C
InChIInChI=1S/C13H18F3NS/c1-9-4-5-12(6-10(9)2)18-11(3)7-17-8-13(14,15)16/h4-6,11,17H,7-8H2,1-3H3
InChIKeyBJYRYTOHIWIVOB-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.94
Rot. Bonds5

About 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62584662) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62584662
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCc1ccc(SC(C)CNCC(F)(F)F)cc1C
InChIInChI=1S/C13H18F3NS/c1-9-4-5-12(6-10(9)2)18-11(3)7-17-8-13(14,15)16/h4-6,11,17H,7-8H2,1-3H3
InChIKeyBJYRYTOHIWIVOB-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62584662) is 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is Cc1ccc(SC(C)CNCC(F)(F)F)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is BJYRYTOHIWIVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-9-4-5-12(6-10(9)2)18-11(3)7-17-8-13(14,15)16/h4-6,11,17H,7-8H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 277.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62584662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).