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

C13H21F3N2OS — CID 103150579

IUPACN-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CCOCC(F)(F)F)nc1CC
InChIInChI=1S/C13H21F3N2OS/c1-3-6-17-8-11-10(4-2)18-12(20-11)5-7-19-9-13(14,15)16/h17H,3-9H2,1-2H3
InChIKeyFJHLPMJWYPVWKD-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.33
Rot. Bonds9

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

N-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 103150579) has the molecular formula C13H21F3N2OS and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID103150579
Molecular FormulaC13H21F3N2OS
Molecular Weight310.38 g/mol
Exact Mass310.13
IUPAC NameN-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(CCOCC(F)(F)F)nc1CC
InChIInChI=1S/C13H21F3N2OS/c1-3-6-17-8-11-10(4-2)18-12(20-11)5-7-19-9-13(14,15)16/h17H,3-9H2,1-2H3
InChIKeyFJHLPMJWYPVWKD-UHFFFAOYSA-N
XLogP3.33
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 103150579) is N-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(CCOCC(F)(F)F)nc1CC.
What is the InChIKey of N-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is FJHLPMJWYPVWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-3-6-17-8-11-10(4-2)18-12(20-11)5-7-19-9-13(14,15)16/h17H,3-9H2,1-2H3.
What are the key properties of N-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 310.38 g/mol, XLogP of 3.33, 9 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-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 103150579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).