[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol

C14H13F6N3O2 — CID 86643563

IUPAC[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol
SMILESCOC(c1ccc(Cn2cc(CO)nn2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6N3O2/c1-25-12(13(15,16)17,14(18,19)20)10-4-2-9(3-5-10)6-23-7-11(8-24)21-22-23/h2-5,7,24H,6,8H2,1H3
InChIKeyREGGUGNXNSKZJZ-UHFFFAOYSA-N
MW369.27 g/mol
LogP2.79
Rot. Bonds5

About [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol

[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol (PubChem CID 86643563) has the molecular formula C14H13F6N3O2 and a molecular weight of 369.27 g/mol. Its IUPAC name is [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol
PubChem CID86643563
Molecular FormulaC14H13F6N3O2
Molecular Weight369.27 g/mol
Exact Mass369.09
IUPAC Name[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol
SMILESCOC(c1ccc(Cn2cc(CO)nn2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6N3O2/c1-25-12(13(15,16)17,14(18,19)20)10-4-2-9(3-5-10)6-23-7-11(8-24)21-22-23/h2-5,7,24H,6,8H2,1H3
InChIKeyREGGUGNXNSKZJZ-UHFFFAOYSA-N
XLogP2.79
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol?
The IUPAC name of [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol (CID 86643563) is [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol is COC(c1ccc(Cn2cc(CO)nn2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol?
The InChIKey is REGGUGNXNSKZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N3O2/c1-25-12(13(15,16)17,14(18,19)20)10-4-2-9(3-5-10)6-23-7-11(8-24)21-22-23/h2-5,7,24H,6,8H2,1H3.
What are the key properties of [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol?
[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol has a molecular weight of 369.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methanol is sourced from PubChem (CID 86643563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).