4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile

C20H12FN3O — CID 54196399

IUPAC4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(c2cncnc2)c2cc3ccccc3o2)c(F)c1
InChIInChI=1S/C20H12FN3O/c21-17-7-13(9-22)5-6-16(17)20(15-10-23-12-24-11-15)19-8-14-3-1-2-4-18(14)25-19/h1-8,10-12,20H
InChIKeyPMCNTRCEBPAZCY-UHFFFAOYSA-N
MW329.33 g/mol
LogP4.41
Rot. Bonds3

About 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile

4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile (PubChem CID 54196399) has the molecular formula C20H12FN3O and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile
PubChem CID54196399
Molecular FormulaC20H12FN3O
Molecular Weight329.33 g/mol
Exact Mass329.10
IUPAC Name4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(C(c2cncnc2)c2cc3ccccc3o2)c(F)c1
InChIInChI=1S/C20H12FN3O/c21-17-7-13(9-22)5-6-16(17)20(15-10-23-12-24-11-15)19-8-14-3-1-2-4-18(14)25-19/h1-8,10-12,20H
InChIKeyPMCNTRCEBPAZCY-UHFFFAOYSA-N
XLogP4.41
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile (CID 54196399) is 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile is N#Cc1ccc(C(c2cncnc2)c2cc3ccccc3o2)c(F)c1.
What is the InChIKey of 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is PMCNTRCEBPAZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O/c21-17-7-13(9-22)5-6-16(17)20(15-10-23-12-24-11-15)19-8-14-3-1-2-4-18(14)25-19/h1-8,10-12,20H.
What are the key properties of 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile?
4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 329.33 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzofuran-2-yl(pyrimidin-5-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 54196399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).