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

C12H19F3N2O2S — CID 102929005

IUPACN-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CCOCCOC)nc1C(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-3-16-8-9-11(12(13,14)15)17-10(20-9)4-5-19-7-6-18-2/h16H,3-8H2,1-2H3
InChIKeyQUYLMRDNZAEUDR-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.48
Rot. Bonds9

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

N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 102929005) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID102929005
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC NameN-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CCOCCOC)nc1C(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-3-16-8-9-11(12(13,14)15)17-10(20-9)4-5-19-7-6-18-2/h16H,3-8H2,1-2H3
InChIKeyQUYLMRDNZAEUDR-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 102929005) is N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(CCOCCOC)nc1C(F)(F)F.
What is the InChIKey of N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is QUYLMRDNZAEUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-3-16-8-9-11(12(13,14)15)17-10(20-9)4-5-19-7-6-18-2/h16H,3-8H2,1-2H3.
What are the key properties of N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 312.36 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 102929005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).