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

C14H14F4N2OS — CID 83959728

IUPAC3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol
SMILESOCCCNCc1sc(C(F)(F)F)nc1-c1ccc(F)cc1
InChIInChI=1S/C14H14F4N2OS/c15-10-4-2-9(3-5-10)12-11(8-19-6-1-7-21)22-13(20-12)14(16,17)18/h2-5,19,21H,1,6-8H2
InChIKeyLKUQBNGVJMLGAX-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.44
Rot. Bonds6

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

3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol (PubChem CID 83959728) has the molecular formula C14H14F4N2OS and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol
PubChem CID83959728
Molecular FormulaC14H14F4N2OS
Molecular Weight334.34 g/mol
Exact Mass334.08
IUPAC Name3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol
SMILESOCCCNCc1sc(C(F)(F)F)nc1-c1ccc(F)cc1
InChIInChI=1S/C14H14F4N2OS/c15-10-4-2-9(3-5-10)12-11(8-19-6-1-7-21)22-13(20-12)14(16,17)18/h2-5,19,21H,1,6-8H2
InChIKeyLKUQBNGVJMLGAX-UHFFFAOYSA-N
XLogP3.44
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.44
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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Related Compounds

N-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 83959736
3-[[4-propan-2-yl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol
CID 83959766
4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-2-(trifluoromethyl)-1,3-thiazole
CID 83959732
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]propan-1-ol
CID 43407823
[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 118853520
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazole
CID 10157862
2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
CID 29264700
N-[[4-cyclopropyl-2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114367335
3-[[3-(4-fluorophenyl)-3-pyridin-4-ylpropyl]amino]propan-1-ol
CID 18354689
3-[(2-phenyl-1,3-thiazol-5-yl)methylamino]propan-1-ol
CID 110879669
6-[(5-phenyl-2H-triazol-4-yl)methylamino]hexan-1-ol
CID 107848714
3-[(3-fluorophenyl)methylamino]propan-1-ol
CID 28714303

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol?
The IUPAC name of 3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol (CID 83959728) is 3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol is OCCCNCc1sc(C(F)(F)F)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol?
The InChIKey is LKUQBNGVJMLGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2OS/c15-10-4-2-9(3-5-10)12-11(8-19-6-1-7-21)22-13(20-12)14(16,17)18/h2-5,19,21H,1,6-8H2.
What are the key properties of 3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol?
3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol has a molecular weight of 334.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]methylamino]propan-1-ol is sourced from PubChem (CID 83959728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).