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

C12H19F3N2OS — CID 103151276

IUPACN-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1csc(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H19F3N2OS/c1-3-9(2)16-6-10-7-19-11(17-10)4-5-18-8-12(13,14)15/h7,9,16H,3-6,8H2,1-2H3
InChIKeyXNIYHRKEZZQOOA-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.15
Rot. Bonds8

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

N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine (PubChem CID 103151276) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine
PubChem CID103151276
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1csc(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H19F3N2OS/c1-3-9(2)16-6-10-7-19-11(17-10)4-5-18-8-12(13,14)15/h7,9,16H,3-6,8H2,1-2H3
InChIKeyXNIYHRKEZZQOOA-UHFFFAOYSA-N
XLogP3.15
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.15
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-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine?
The IUPAC name of N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine (CID 103151276) is N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine is CCC(C)NCc1csc(CCOCC(F)(F)F)n1.
What is the InChIKey of N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine?
The InChIKey is XNIYHRKEZZQOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-3-9(2)16-6-10-7-19-11(17-10)4-5-18-8-12(13,14)15/h7,9,16H,3-6,8H2,1-2H3.
What are the key properties of N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine?
N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine has a molecular weight of 296.36 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-4-yl]methyl]butan-2-amine is sourced from PubChem (CID 103151276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).