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

C12H19F3N2OS — CID 82958187

IUPAC2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nc(COCCC(F)(F)F)cs1
InChIInChI=1S/C12H19F3N2OS/c1-9(2)5-16-6-11-17-10(8-19-11)7-18-4-3-12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyWMYJWZNINGENSZ-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.36
Rot. Bonds8

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

2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (PubChem CID 82958187) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
PubChem CID82958187
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
SMILESCC(C)CNCc1nc(COCCC(F)(F)F)cs1
InChIInChI=1S/C12H19F3N2OS/c1-9(2)5-16-6-11-17-10(8-19-11)7-18-4-3-12(13,14)15/h8-9,16H,3-7H2,1-2H3
InChIKeyWMYJWZNINGENSZ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine (CID 82958187) is 2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is CC(C)CNCc1nc(COCCC(F)(F)F)cs1.
What is the InChIKey of 2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
The InChIKey is WMYJWZNINGENSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-9(2)5-16-6-11-17-10(8-19-11)7-18-4-3-12(13,14)15/h8-9,16H,3-7H2,1-2H3.
What are the key properties of 2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine?
2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine has a molecular weight of 296.36 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(3,3,3-trifluoropropoxymethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82958187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).