2-(benzotriazol-1-yl)-2,2-difluoroethanol

C8H7F2N3O — CID 118312748

IUPAC2-(benzotriazol-1-yl)-2,2-difluoroethanol
SMILESOCC(F)(F)n1nnc2ccccc21
InChIInChI=1S/C8H7F2N3O/c9-8(10,5-14)13-7-4-2-1-3-6(7)11-12-13/h1-4,14H,5H2
InChIKeyYPUHXWGEUWQDND-UHFFFAOYSA-N
MW199.16 g/mol
LogP0.97
Rot. Bonds2

About 2-(benzotriazol-1-yl)-2,2-difluoroethanol

2-(benzotriazol-1-yl)-2,2-difluoroethanol (PubChem CID 118312748) has the molecular formula C8H7F2N3O and a molecular weight of 199.16 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-2,2-difluoroethanol.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-2,2-difluoroethanol
PubChem CID118312748
Molecular FormulaC8H7F2N3O
Molecular Weight199.16 g/mol
Exact Mass199.06
IUPAC Name2-(benzotriazol-1-yl)-2,2-difluoroethanol
SMILESOCC(F)(F)n1nnc2ccccc21
InChIInChI=1S/C8H7F2N3O/c9-8(10,5-14)13-7-4-2-1-3-6(7)11-12-13/h1-4,14H,5H2
InChIKeyYPUHXWGEUWQDND-UHFFFAOYSA-N
XLogP0.97
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(benzotriazol-2-yl)propan-2-yl]benzotriazole
CID 4311537
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
1-(benzotriazol-1-yl)-1-N,1-N,1-N',1-N'-tetramethylethane-1,1-diamine
CID 70885057
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
[1-(benzotriazol-1-yl)-1-[(2-methylpropan-2-yl)oxy]ethyl]-trimethylsilane
CID 3405189
argon;1-hydroxybenzotriazole
CID 87516361
1-(benzotriazol-1-yl-fluoro-hydroxymethyl)-3,3-dimethyl-1-(trifluoromethyl)urea
CID 141104139
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
[2-(benzotriazol-1-yl)-6-fluorophenyl]methanol
CID 114065329
[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
CID 171351567
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-2,2-difluoroethanol?
The IUPAC name of 2-(benzotriazol-1-yl)-2,2-difluoroethanol (CID 118312748) is 2-(benzotriazol-1-yl)-2,2-difluoroethanol.
What is the SMILES notation for 2-(benzotriazol-1-yl)-2,2-difluoroethanol?
The canonical SMILES for 2-(benzotriazol-1-yl)-2,2-difluoroethanol is OCC(F)(F)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-2,2-difluoroethanol?
The InChIKey is YPUHXWGEUWQDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3O/c9-8(10,5-14)13-7-4-2-1-3-6(7)11-12-13/h1-4,14H,5H2.
What are the key properties of 2-(benzotriazol-1-yl)-2,2-difluoroethanol?
2-(benzotriazol-1-yl)-2,2-difluoroethanol has a molecular weight of 199.16 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-2,2-difluoroethanol is sourced from PubChem (CID 118312748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).