1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol

C18H14F6N4O — CID 164615790

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol
SMILESOC(c1ccc(NCc2cn(-c3ccccc3)nn2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F6N4O/c19-17(20,21)16(29,18(22,23)24)12-6-8-13(9-7-12)25-10-14-11-28(27-26-14)15-4-2-1-3-5-15/h1-9,11,25,29H,10H2
InChIKeyUZOCCKKUQOXMAV-UHFFFAOYSA-N
MW416.33 g/mol
LogP4.19
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol (PubChem CID 164615790) has the molecular formula C18H14F6N4O and a molecular weight of 416.33 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol
PubChem CID164615790
Molecular FormulaC18H14F6N4O
Molecular Weight416.33 g/mol
Exact Mass416.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol
SMILESOC(c1ccc(NCc2cn(-c3ccccc3)nn2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F6N4O/c19-17(20,21)16(29,18(22,23)24)12-6-8-13(9-7-12)25-10-14-11-28(27-26-14)15-4-2-1-3-5-15/h1-9,11,25,29H,10H2
InChIKeyUZOCCKKUQOXMAV-UHFFFAOYSA-N
XLogP4.19
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2,6-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134149508
N-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134153722
N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
CID 164623418
1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
CID 164628782
2,2,2-Trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol
CID 171349373
2,2,2-Trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol
CID 171351856
N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134132886
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide
CID 134135864
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134136363
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide
CID 134151574
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]benzenesulfonamide
CID 134155431
N-[[1-(2,4-difluorophenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134157697

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol (CID 164615790) is 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol is OC(c1ccc(NCc2cn(-c3ccccc3)nn2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol?
The InChIKey is UZOCCKKUQOXMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O/c19-17(20,21)16(29,18(22,23)24)12-6-8-13(9-7-12)25-10-14-11-28(27-26-14)15-4-2-1-3-5-15/h1-9,11,25,29H,10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol has a molecular weight of 416.33 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol is sourced from PubChem (CID 164615790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).