[4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine

C12H19F3N2OS — CID 103150605

IUPAC[4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine
SMILESCC(C)Cc1nc(CCOCC(F)(F)F)sc1CN
InChIInChI=1S/C12H19F3N2OS/c1-8(2)5-9-10(6-16)19-11(17-9)3-4-18-7-12(13,14)15/h8H,3-7,16H2,1-2H3
InChIKeyQVEJVIYHEWUXDT-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.92
Rot. Bonds7

About [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine

[4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine (PubChem CID 103150605) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine
PubChem CID103150605
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name[4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine
SMILESCC(C)Cc1nc(CCOCC(F)(F)F)sc1CN
InChIInChI=1S/C12H19F3N2OS/c1-8(2)5-9-10(6-16)19-11(17-9)3-4-18-7-12(13,14)15/h8H,3-7,16H2,1-2H3
InChIKeyQVEJVIYHEWUXDT-UHFFFAOYSA-N
XLogP2.92
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.92
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 [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine?
The IUPAC name of [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine (CID 103150605) is [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine is CC(C)Cc1nc(CCOCC(F)(F)F)sc1CN.
What is the InChIKey of [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine?
The InChIKey is QVEJVIYHEWUXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-8(2)5-9-10(6-16)19-11(17-9)3-4-18-7-12(13,14)15/h8H,3-7,16H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine?
[4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine has a molecular weight of 296.36 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 103150605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).