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

C13H19F3N2OS — CID 103150647

IUPACN-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CCOCC(F)(F)F)nc1C1CC1
InChIInChI=1S/C13H19F3N2OS/c1-2-17-7-10-12(9-3-4-9)18-11(20-10)5-6-19-8-13(14,15)16/h9,17H,2-8H2,1H3
InChIKeyPBROSGSOHWVBMR-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.25
Rot. Bonds8

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

N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 103150647) has the molecular formula C13H19F3N2OS and a molecular weight of 308.37 g/mol. Its IUPAC name is N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID103150647
Molecular FormulaC13H19F3N2OS
Molecular Weight308.37 g/mol
Exact Mass308.12
IUPAC NameN-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CCOCC(F)(F)F)nc1C1CC1
InChIInChI=1S/C13H19F3N2OS/c1-2-17-7-10-12(9-3-4-9)18-11(20-10)5-6-19-8-13(14,15)16/h9,17H,2-8H2,1H3
InChIKeyPBROSGSOHWVBMR-UHFFFAOYSA-N
XLogP3.25
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.25
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-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine (CID 103150647) is N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(CCOCC(F)(F)F)nc1C1CC1.
What is the InChIKey of N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is PBROSGSOHWVBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2OS/c1-2-17-7-10-12(9-3-4-9)18-11(20-10)5-6-19-8-13(14,15)16/h9,17H,2-8H2,1H3.
What are the key properties of N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 308.37 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 103150647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).