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

C11H9F5N4O — CID 115564130

IUPAC2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNc2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C11H9F5N4O/c12-6-7(13)9(15)11(10(16)8(6)14)17-3-5-4-20(1-2-21)19-18-5/h4,17,21H,1-3H2
InChIKeyOMODAYQFYJNFFG-UHFFFAOYSA-N
MW308.21 g/mol
LogP1.58
Rot. Bonds5

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

2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol (PubChem CID 115564130) has the molecular formula C11H9F5N4O and a molecular weight of 308.21 g/mol. Its IUPAC name is 2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol
PubChem CID115564130
Molecular FormulaC11H9F5N4O
Molecular Weight308.21 g/mol
Exact Mass308.07
IUPAC Name2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNc2c(F)c(F)c(F)c(F)c2F)nn1
InChIInChI=1S/C11H9F5N4O/c12-6-7(13)9(15)11(10(16)8(6)14)17-3-5-4-20(1-2-21)19-18-5/h4,17,21H,1-3H2
InChIKeyOMODAYQFYJNFFG-UHFFFAOYSA-N
XLogP1.58
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[4-[(4-bromo-2,6-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66270971
2-[4-[(3,5-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66269403
2-[4-[(4-fluoroanilino)methyl]triazol-1-yl]ethanol
CID 66268072
2-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66270955
2-fluoro-5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66268282
2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269599
3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66268338
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2,6-dimethylphenol
CID 66268480
4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile
CID 66268640
3-[4-[(4-chloro-2-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270446
2-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269771
2-[4-[(prop-2-ynylamino)methyl]triazol-1-yl]ethanol
CID 66270343

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol (CID 115564130) is 2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol is OCCn1cc(CNc2c(F)c(F)c(F)c(F)c2F)nn1.
What is the InChIKey of 2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol?
The InChIKey is OMODAYQFYJNFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N4O/c12-6-7(13)9(15)11(10(16)8(6)14)17-3-5-4-20(1-2-21)19-18-5/h4,17,21H,1-3H2.
What are the key properties of 2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol?
2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol has a molecular weight of 308.21 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,3,4,5,6-pentafluoroanilino)methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 115564130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).