1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone

C17H11F4N3O3 — CID 45480019

IUPAC1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone
SMILESO=C(Cn1cc(COc2c(F)c(F)cc(F)c2F)nn1)c1ccc(O)cc1
InChIInChI=1S/C17H11F4N3O3/c18-12-5-13(19)16(21)17(15(12)20)27-8-10-6-24(23-22-10)7-14(26)9-1-3-11(25)4-2-9/h1-6,25H,7-8H2
InChIKeyDIVDMJJPORWFHI-UHFFFAOYSA-N
MW381.29 g/mol
LogP3.00
Rot. Bonds6

About 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone

1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone (PubChem CID 45480019) has the molecular formula C17H11F4N3O3 and a molecular weight of 381.29 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone
PubChem CID45480019
Molecular FormulaC17H11F4N3O3
Molecular Weight381.29 g/mol
Exact Mass381.07
IUPAC Name1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone
SMILESO=C(Cn1cc(COc2c(F)c(F)cc(F)c2F)nn1)c1ccc(O)cc1
InChIInChI=1S/C17H11F4N3O3/c18-12-5-13(19)16(21)17(15(12)20)27-8-10-6-24(23-22-10)7-14(26)9-1-3-11(25)4-2-9/h1-6,25H,7-8H2
InChIKeyDIVDMJJPORWFHI-UHFFFAOYSA-N
XLogP3.00
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone?
The IUPAC name of 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone (CID 45480019) is 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone is O=C(Cn1cc(COc2c(F)c(F)cc(F)c2F)nn1)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone?
The InChIKey is DIVDMJJPORWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3/c18-12-5-13(19)16(21)17(15(12)20)27-8-10-6-24(23-22-10)7-14(26)9-1-3-11(25)4-2-9/h1-6,25H,7-8H2.
What are the key properties of 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone?
1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone has a molecular weight of 381.29 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-2-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]triazol-1-yl]ethanone is sourced from PubChem (CID 45480019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).