2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine

C13H18F3NO2S — CID 115896100

IUPAC2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
SMILESCC(NCC(C)S(C)=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-9(20(3)18)8-17-10(2)11-4-6-12(7-5-11)19-13(14,15)16/h4-7,9-10,17H,8H2,1-3H3
InChIKeyNZBRJFPFWJVJCO-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.00
Rot. Bonds6

About 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine

2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine (PubChem CID 115896100) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
PubChem CID115896100
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
SMILESCC(NCC(C)S(C)=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO2S/c1-9(20(3)18)8-17-10(2)11-4-6-12(7-5-11)19-13(14,15)16/h4-7,9-10,17H,8H2,1-3H3
InChIKeyNZBRJFPFWJVJCO-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
2-methyl-3-methylsulfanyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 63981698
N-propan-2-yl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]acetamide
CID 43567720
2-methylsulfinyl-N-(1-pyridin-4-ylethyl)propan-1-amine
CID 115896159
4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pentan-1-amine
CID 63452559
3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]but-2-en-1-amine
CID 106179794
2-methylsulfinyl-N-(1-naphthalen-2-ylethyl)propan-1-amine
CID 115896237
5-[1-[4-(trifluoromethoxy)phenyl]ethylamino]pentan-2-ol
CID 107270306
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butan-2-amine
CID 43190319
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 106395308

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine (CID 115896100) is 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine is CC(NCC(C)S(C)=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is NZBRJFPFWJVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-9(20(3)18)8-17-10(2)11-4-6-12(7-5-11)19-13(14,15)16/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine?
2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 309.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 115896100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).