3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile

C15H10FNO2 — CID 172650817

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H10FNO2/c16-13-6-10(9-17)5-12(7-13)11-1-2-14-15(8-11)19-4-3-18-14/h1-2,5-8H,3-4H2
InChIKeyXUUFPECPAUNPME-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.14
Rot. Bonds1

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile (PubChem CID 172650817) has the molecular formula C15H10FNO2 and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
PubChem CID172650817
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H10FNO2/c16-13-6-10(9-17)5-12(7-13)11-1-2-14-15(8-11)19-4-3-18-14/h1-2,5-8H,3-4H2
InChIKeyXUUFPECPAUNPME-UHFFFAOYSA-N
XLogP3.14
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
3-(3,4-dichlorophenyl)-5-fluorobenzonitrile
CID 134623269
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
CID 162515176
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylimidazo[1,2-a]pyridine-6-carbonitrile
CID 82060365
5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diol
CID 102219638
3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzonitrile
CID 156834094
3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
CID 167329048
3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile
CID 117002046
3-fluoro-5-pyridin-3-ylbenzonitrile
CID 46315568

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile (CID 172650817) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile?
The InChIKey is XUUFPECPAUNPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2/c16-13-6-10(9-17)5-12(7-13)11-1-2-14-15(8-11)19-4-3-18-14/h1-2,5-8H,3-4H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile has a molecular weight of 255.25 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 172650817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).