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

C13H21F3N2OS — CID 82792325

IUPAC2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nc(COCCCC(F)(F)F)cs1
InChIInChI=1S/C13H21F3N2OS/c1-10(2)6-17-7-12-18-11(9-20-12)8-19-5-3-4-13(14,15)16/h9-10,17H,3-8H2,1-2H3
InChIKeyDBROGDKQFFHHLK-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.75
Rot. Bonds9

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

2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 82792325) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID82792325
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC Name2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nc(COCCCC(F)(F)F)cs1
InChIInChI=1S/C13H21F3N2OS/c1-10(2)6-17-7-12-18-11(9-20-12)8-19-5-3-4-13(14,15)16/h9-10,17H,3-8H2,1-2H3
InChIKeyDBROGDKQFFHHLK-UHFFFAOYSA-N
XLogP3.75
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.75
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 2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 82792325) is 2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is CC(C)CNCc1nc(COCCCC(F)(F)F)cs1.
What is the InChIKey of 2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is DBROGDKQFFHHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-10(2)6-17-7-12-18-11(9-20-12)8-19-5-3-4-13(14,15)16/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 310.39 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(4,4,4-trifluorobutoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82792325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).