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

C15H10FNO2 — CID 162515176

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C15H10FNO2/c16-15-11(9-17)2-1-3-12(15)10-4-5-13-14(8-10)19-7-6-18-13/h1-5,8H,6-7H2
InChIKeyRTMYFDNDCGKIAP-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.14
Rot. Bonds1

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile (PubChem CID 162515176) 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)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
PubChem CID162515176
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C15H10FNO2/c16-15-11(9-17)2-1-3-12(15)10-4-5-13-14(8-10)19-7-6-18-13/h1-5,8H,6-7H2
InChIKeyRTMYFDNDCGKIAP-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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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile (CID 162515176) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile is N#Cc1cccc(-c2ccc3c(c2)OCCO3)c1F.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile?
The InChIKey is RTMYFDNDCGKIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2/c16-15-11(9-17)2-1-3-12(15)10-4-5-13-14(8-10)19-7-6-18-13/h1-5,8H,6-7H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-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)-2-fluorobenzonitrile is sourced from PubChem (CID 162515176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).