3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol

C9H13F3N2OS — CID 83959792

IUPAC3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol
SMILESCc1nc(C(F)(F)F)sc1CNCCCO
InChIInChI=1S/C9H13F3N2OS/c1-6-7(5-13-3-2-4-15)16-8(14-6)9(10,11)12/h13,15H,2-5H2,1H3
InChIKeyZGHWJHKOZKQCCZ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.94
Rot. Bonds5

About 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol

3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol (PubChem CID 83959792) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol
PubChem CID83959792
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol
SMILESCc1nc(C(F)(F)F)sc1CNCCCO
InChIInChI=1S/C9H13F3N2OS/c1-6-7(5-13-3-2-4-15)16-8(14-6)9(10,11)12/h13,15H,2-5H2,1H3
InChIKeyZGHWJHKOZKQCCZ-UHFFFAOYSA-N
XLogP1.94
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
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 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol?
The IUPAC name of 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol (CID 83959792) is 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol is Cc1nc(C(F)(F)F)sc1CNCCCO.
What is the InChIKey of 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol?
The InChIKey is ZGHWJHKOZKQCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-6-7(5-13-3-2-4-15)16-8(14-6)9(10,11)12/h13,15H,2-5H2,1H3.
What are the key properties of 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol?
3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol has a molecular weight of 254.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol is sourced from PubChem (CID 83959792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).