2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine

C12H18F3NOS — CID 107557999

IUPAC2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(COCC(F)(F)F)s1
InChIInChI=1S/C12H18F3NOS/c1-9(2)5-16-6-10-3-4-11(18-10)7-17-8-12(13,14)15/h3-4,9,16H,5-8H2,1-2H3
InChIKeyAVBUMUBFTYEXCY-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.57
Rot. Bonds7

About 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine

2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine (PubChem CID 107557999) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
PubChem CID107557999
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC Name2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(COCC(F)(F)F)s1
InChIInChI=1S/C12H18F3NOS/c1-9(2)5-16-6-10-3-4-11(18-10)7-17-8-12(13,14)15/h3-4,9,16H,5-8H2,1-2H3
InChIKeyAVBUMUBFTYEXCY-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine (CID 107557999) is 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine is CC(C)CNCc1ccc(COCC(F)(F)F)s1.
What is the InChIKey of 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is AVBUMUBFTYEXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-9(2)5-16-6-10-3-4-11(18-10)7-17-8-12(13,14)15/h3-4,9,16H,5-8H2,1-2H3.
What are the key properties of 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine?
2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 281.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107557999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).