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

C13H21F3N2O2S — CID 102929006

IUPACN-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CCOCCOC)nc1C(F)(F)F
InChIInChI=1S/C13H21F3N2O2S/c1-3-5-17-9-10-12(13(14,15)16)18-11(21-10)4-6-20-8-7-19-2/h17H,3-9H2,1-2H3
InChIKeyZDEJSDVAIHKRLF-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.87
Rot. Bonds10

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

N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 102929006) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID102929006
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC NameN-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CCOCCOC)nc1C(F)(F)F
InChIInChI=1S/C13H21F3N2O2S/c1-3-5-17-9-10-12(13(14,15)16)18-11(21-10)4-6-20-8-7-19-2/h17H,3-9H2,1-2H3
InChIKeyZDEJSDVAIHKRLF-UHFFFAOYSA-N
XLogP2.87
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.87
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]propan-1-amine?
The IUPAC name of N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 102929006) is N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CCOCCOC)nc1C(F)(F)F.
What is the InChIKey of N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is ZDEJSDVAIHKRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c1-3-5-17-9-10-12(13(14,15)16)18-11(21-10)4-6-20-8-7-19-2/h17H,3-9H2,1-2H3.
What are the key properties of N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 326.38 g/mol, XLogP of 2.87, 10 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]propan-1-amine is sourced from PubChem (CID 102929006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).