N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine

C13H21F3N2OS — CID 103476441

IUPACN-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCCc1nc(COCC(F)(F)F)sc1CNCC(C)C
InChIInChI=1S/C13H21F3N2OS/c1-4-10-11(6-17-5-9(2)3)20-12(18-10)7-19-8-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeyIPUYSHFFHUMLEU-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.53
Rot. Bonds8

About N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine

N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 103476441) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID103476441
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC NameN-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCCc1nc(COCC(F)(F)F)sc1CNCC(C)C
InChIInChI=1S/C13H21F3N2OS/c1-4-10-11(6-17-5-9(2)3)20-12(18-10)7-19-8-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeyIPUYSHFFHUMLEU-UHFFFAOYSA-N
XLogP3.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine (CID 103476441) is N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine is CCc1nc(COCC(F)(F)F)sc1CNCC(C)C.
What is the InChIKey of N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is IPUYSHFFHUMLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-4-10-11(6-17-5-9(2)3)20-12(18-10)7-19-8-13(14,15)16/h9,17H,4-8H2,1-3H3.
What are the key properties of N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 310.39 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103476441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).