4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile

C14H8F2N4 — CID 82147114

IUPAC4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C14H8F2N4/c15-11-5-13-14(6-12(11)16)20(19-18-13)8-10-3-1-9(7-17)2-4-10/h1-6H,8H2
InChIKeyDPYLNQUNFPCJDU-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.63
Rot. Bonds2

About 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile

4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile (PubChem CID 82147114) has the molecular formula C14H8F2N4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
PubChem CID82147114
Molecular FormulaC14H8F2N4
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C14H8F2N4/c15-11-5-13-14(6-12(11)16)20(19-18-13)8-10-3-1-9(7-17)2-4-10/h1-6H,8H2
InChIKeyDPYLNQUNFPCJDU-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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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile (CID 82147114) is 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2nnc3cc(F)c(F)cc32)cc1.
What is the InChIKey of 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile?
The InChIKey is DPYLNQUNFPCJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N4/c15-11-5-13-14(6-12(11)16)20(19-18-13)8-10-3-1-9(7-17)2-4-10/h1-6H,8H2.
What are the key properties of 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile?
4-[(5,6-difluorobenzotriazol-1-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 4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 82147114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).