3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile

C14H8F2N4 — CID 83968887

IUPAC3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nc3cc(F)c(F)cc3n2)c1
InChIInChI=1S/C14H8F2N4/c15-11-5-13-14(6-12(11)16)19-20(18-13)8-10-3-1-2-9(4-10)7-17/h1-6H,8H2
InChIKeyJUYUGZULDXFHQQ-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.63
Rot. Bonds2

About 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile

3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile (PubChem CID 83968887) has the molecular formula C14H8F2N4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile
PubChem CID83968887
Molecular FormulaC14H8F2N4
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nc3cc(F)c(F)cc3n2)c1
InChIInChI=1S/C14H8F2N4/c15-11-5-13-14(6-12(11)16)19-20(18-13)8-10-3-1-2-9(4-10)7-17/h1-6H,8H2
InChIKeyJUYUGZULDXFHQQ-UHFFFAOYSA-N
XLogP2.63
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile
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3-[[2-(2-chloro-6-fluorophenyl)imidazol-1-yl]methyl]benzonitrile
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3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
3-[(2-propylbenzimidazol-1-yl)methyl]benzonitrile
CID 39148040
3-[(3-pyridin-4-ylpyrazol-1-yl)methyl]benzonitrile
CID 99964698
3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 8536688
3-[(5-amino-2-methylbenzimidazol-1-yl)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile (CID 83968887) is 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile is N#Cc1cccc(Cn2nc3cc(F)c(F)cc3n2)c1.
What is the InChIKey of 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile?
The InChIKey is JUYUGZULDXFHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N4/c15-11-5-13-14(6-12(11)16)19-20(18-13)8-10-3-1-2-9(4-10)7-17/h1-6H,8H2.
What are the key properties of 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile?
3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile has a molecular weight of 270.24 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-difluorobenzotriazol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 83968887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).