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

C12H16F3NS2 — CID 115757686

IUPAC2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCSC(C)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NS2/c1-9(17-2)7-16-8-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyVLUXXCBKJRCXFJ-UHFFFAOYSA-N
MW295.40 g/mol
LogP4.14
Rot. Bonds6

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

2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 115757686) has the molecular formula C12H16F3NS2 and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID115757686
Molecular FormulaC12H16F3NS2
Molecular Weight295.40 g/mol
Exact Mass295.07
IUPAC Name2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCSC(C)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NS2/c1-9(17-2)7-16-8-10-3-5-11(6-4-10)18-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyVLUXXCBKJRCXFJ-UHFFFAOYSA-N
XLogP4.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 54.14
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
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
4-methyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-2-ol
CID 111448770
2-methylsulfinyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115764125
3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
CID 66176743
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
N-(2-methylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetamide
CID 115621832
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
N-[(3-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757618
1-(furan-2-yl)-N,N-dimethyl-N'-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
CID 78829971

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine (CID 115757686) is 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine is CSC(C)CNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is VLUXXCBKJRCXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS2/c1-9(17-2)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-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 295.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115757686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).