1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol

C11H8F5N3O — CID 81444296

IUPAC1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C11H8F5N3O/c1-4(20)6-3-19(18-17-6)2-5-7(12)9(14)11(16)10(15)8(5)13/h3-4,20H,2H2,1H3
InChIKeyIHJAWIJNRMFQAJ-UHFFFAOYSA-N
MW293.20 g/mol
LogP2.08
Rot. Bonds3

About 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol

1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol (PubChem CID 81444296) has the molecular formula C11H8F5N3O and a molecular weight of 293.20 g/mol. Its IUPAC name is 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol
PubChem CID81444296
Molecular FormulaC11H8F5N3O
Molecular Weight293.20 g/mol
Exact Mass293.06
IUPAC Name1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(Cc2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C11H8F5N3O/c1-4(20)6-3-19(18-17-6)2-5-7(12)9(14)11(16)10(15)8(5)13/h3-4,20H,2H2,1H3
InChIKeyIHJAWIJNRMFQAJ-UHFFFAOYSA-N
XLogP2.08
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol (CID 81444296) is 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol is CC(O)c1cn(Cc2c(F)c(F)c(F)c(F)c2F)nn1.
What is the InChIKey of 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol?
The InChIKey is IHJAWIJNRMFQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3O/c1-4(20)6-3-19(18-17-6)2-5-7(12)9(14)11(16)10(15)8(5)13/h3-4,20H,2H2,1H3.
What are the key properties of 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol?
1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol has a molecular weight of 293.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 81444296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).