4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile

C13H7BClF2N3O — CID 177491329

IUPAC4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile
SMILESN#Cc1ccc(/C(=C\c2cc(Cl)ncn2)OB(F)F)cc1
InChIInChI=1S/C13H7BClF2N3O/c15-13-6-11(19-8-20-13)5-12(21-14(16)17)10-3-1-9(7-18)2-4-10/h1-6,8H/b12-5+
InChIKeyBVJLCVMSQWDZBO-LFYBBSHMSA-N
MW305.48 g/mol
LogP3.44
Rot. Bonds4

About 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile

4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile (PubChem CID 177491329) has the molecular formula C13H7BClF2N3O and a molecular weight of 305.48 g/mol. Its IUPAC name is 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile
PubChem CID177491329
Molecular FormulaC13H7BClF2N3O
Molecular Weight305.48 g/mol
Exact Mass305.03
IUPAC Name4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile
SMILESN#Cc1ccc(/C(=C\c2cc(Cl)ncn2)OB(F)F)cc1
InChIInChI=1S/C13H7BClF2N3O/c15-13-6-11(19-8-20-13)5-12(21-14(16)17)10-3-1-9(7-18)2-4-10/h1-6,8H/b12-5+
InChIKeyBVJLCVMSQWDZBO-LFYBBSHMSA-N
XLogP3.44
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile (CID 177491329) is 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile is N#Cc1ccc(/C(=C\c2cc(Cl)ncn2)OB(F)F)cc1.
What is the InChIKey of 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile?
The InChIKey is BVJLCVMSQWDZBO-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H7BClF2N3O/c15-13-6-11(19-8-20-13)5-12(21-14(16)17)10-3-1-9(7-18)2-4-10/h1-6,8H/b12-5+.
What are the key properties of 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile?
4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile has a molecular weight of 305.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(6-chloropyrimidin-4-yl)-1-difluoroboranyloxyethenyl]benzonitrile is sourced from PubChem (CID 177491329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).