2,6-difluoro-4-isocyanatobenzonitrile

C8H2F2N2O — CID 169352771

IUPAC2,6-difluoro-4-isocyanatobenzonitrile
SMILESN#Cc1c(F)cc(N=C=O)cc1F
InChIInChI=1S/C8H2F2N2O/c9-7-1-5(12-4-13)2-8(10)6(7)3-11/h1-2H
InChIKeyTVZUHVPVFCQUCP-UHFFFAOYSA-N
MW180.11 g/mol
LogP1.80
Rot. Bonds1

About 2,6-difluoro-4-isocyanatobenzonitrile

2,6-difluoro-4-isocyanatobenzonitrile (PubChem CID 169352771) has the molecular formula C8H2F2N2O and a molecular weight of 180.11 g/mol. Its IUPAC name is 2,6-difluoro-4-isocyanatobenzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-isocyanatobenzonitrile
PubChem CID169352771
Molecular FormulaC8H2F2N2O
Molecular Weight180.11 g/mol
Exact Mass180.01
IUPAC Name2,6-difluoro-4-isocyanatobenzonitrile
SMILESN#Cc1c(F)cc(N=C=O)cc1F
InChIInChI=1S/C8H2F2N2O/c9-7-1-5(12-4-13)2-8(10)6(7)3-11/h1-2H
InChIKeyTVZUHVPVFCQUCP-UHFFFAOYSA-N
XLogP1.80
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-isocyanatobenzonitrile?
The IUPAC name of 2,6-difluoro-4-isocyanatobenzonitrile (CID 169352771) is 2,6-difluoro-4-isocyanatobenzonitrile.
What is the SMILES notation for 2,6-difluoro-4-isocyanatobenzonitrile?
The canonical SMILES for 2,6-difluoro-4-isocyanatobenzonitrile is N#Cc1c(F)cc(N=C=O)cc1F.
What is the InChIKey of 2,6-difluoro-4-isocyanatobenzonitrile?
The InChIKey is TVZUHVPVFCQUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2N2O/c9-7-1-5(12-4-13)2-8(10)6(7)3-11/h1-2H.
What are the key properties of 2,6-difluoro-4-isocyanatobenzonitrile?
2,6-difluoro-4-isocyanatobenzonitrile has a molecular weight of 180.11 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-isocyanatobenzonitrile is sourced from PubChem (CID 169352771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).