2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile

C12H7F2N3 — CID 141380152

IUPAC2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile
SMILESCc1cnc(-c2ccc(F)c(C#N)c2F)nc1
InChIInChI=1S/C12H7F2N3/c1-7-5-16-12(17-6-7)8-2-3-10(13)9(4-15)11(8)14/h2-3,5-6H,1H3
InChIKeyJGVANBDOWYAFBP-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.60
Rot. Bonds1

About 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile

2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile (PubChem CID 141380152) has the molecular formula C12H7F2N3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile
PubChem CID141380152
Molecular FormulaC12H7F2N3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile
SMILESCc1cnc(-c2ccc(F)c(C#N)c2F)nc1
InChIInChI=1S/C12H7F2N3/c1-7-5-16-12(17-6-7)8-2-3-10(13)9(4-15)11(8)14/h2-3,5-6H,1H3
InChIKeyJGVANBDOWYAFBP-UHFFFAOYSA-N
XLogP2.60
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile (CID 141380152) is 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile is Cc1cnc(-c2ccc(F)c(C#N)c2F)nc1.
What is the InChIKey of 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile?
The InChIKey is JGVANBDOWYAFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3/c1-7-5-16-12(17-6-7)8-2-3-10(13)9(4-15)11(8)14/h2-3,5-6H,1H3.
What are the key properties of 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile?
2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile has a molecular weight of 231.21 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(5-methylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 141380152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).