N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine

C12H19F3N2O2S — CID 103150636

IUPACN-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CCOCC(F)(F)F)nc1COC
InChIInChI=1S/C12H19F3N2O2S/c1-3-16-6-10-9(7-18-2)17-11(20-10)4-5-19-8-12(13,14)15/h16H,3-8H2,1-2H3
InChIKeyZZTPJTPLAVCHAL-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.52
Rot. Bonds9

About N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine

N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 103150636) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID103150636
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC NameN-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CCOCC(F)(F)F)nc1COC
InChIInChI=1S/C12H19F3N2O2S/c1-3-16-6-10-9(7-18-2)17-11(20-10)4-5-19-8-12(13,14)15/h16H,3-8H2,1-2H3
InChIKeyZZTPJTPLAVCHAL-UHFFFAOYSA-N
XLogP2.52
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine (CID 103150636) is N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(CCOCC(F)(F)F)nc1COC.
What is the InChIKey of N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is ZZTPJTPLAVCHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-3-16-6-10-9(7-18-2)17-11(20-10)4-5-19-8-12(13,14)15/h16H,3-8H2,1-2H3.
What are the key properties of N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 312.36 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 103150636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).