2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine

C12H16F3NOS2 — CID 115764125

IUPAC2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCC(CNCc1ccc(SC(F)(F)F)cc1)S(C)=O
InChIInChI=1S/C12H16F3NOS2/c1-9(19(2)17)7-16-8-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyVNBYPZOXMKHKSJ-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.16
Rot. Bonds6

About 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine

2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 115764125) has the molecular formula C12H16F3NOS2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID115764125
Molecular FormulaC12H16F3NOS2
Molecular Weight311.39 g/mol
Exact Mass311.06
IUPAC Name2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCC(CNCc1ccc(SC(F)(F)F)cc1)S(C)=O
InChIInChI=1S/C12H16F3NOS2/c1-9(19(2)17)7-16-8-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyVNBYPZOXMKHKSJ-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115757686
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
4-methyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-2-ol
CID 111448770
N-[[4-(methoxymethyl)phenyl]methyl]-2-methylsulfinylpropan-1-amine
CID 115764049
3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
CID 66176743
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
N-(2-methylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetamide
CID 115621832
ethane;N-hydroxy-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methylamino]propanamide
CID 161331358
5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine
CID 115764090
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine (CID 115764125) is 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine is CC(CNCc1ccc(SC(F)(F)F)cc1)S(C)=O.
What is the InChIKey of 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is VNBYPZOXMKHKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS2/c1-9(19(2)17)7-16-8-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 311.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115764125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).