3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

C13H21F3N2OS — CID 111109919

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESCC(C)(C)c1nc(CN(CCCO)CC(F)(F)F)cs1
InChIInChI=1S/C13H21F3N2OS/c1-12(2,3)11-17-10(8-20-11)7-18(5-4-6-19)9-13(14,15)16/h8,19H,4-7,9H2,1-3H3
InChIKeyFTRUNSIGNUGLCQ-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.19
Rot. Bonds6

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (PubChem CID 111109919) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
PubChem CID111109919
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESCC(C)(C)c1nc(CN(CCCO)CC(F)(F)F)cs1
InChIInChI=1S/C13H21F3N2OS/c1-12(2,3)11-17-10(8-20-11)7-18(5-4-6-19)9-13(14,15)16/h8,19H,4-7,9H2,1-3H3
InChIKeyFTRUNSIGNUGLCQ-UHFFFAOYSA-N
XLogP3.19
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (CID 111109919) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is CC(C)(C)c1nc(CN(CCCO)CC(F)(F)F)cs1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The InChIKey is FTRUNSIGNUGLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-12(2,3)11-17-10(8-20-11)7-18(5-4-6-19)9-13(14,15)16/h8,19H,4-7,9H2,1-3H3.
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol has a molecular weight of 310.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is sourced from PubChem (CID 111109919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).