5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile

C11H10FNO2 — CID 66545211

IUPAC5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C2OCCCO2)ccc1F
InChIInChI=1S/C11H10FNO2/c12-10-3-2-8(6-9(10)7-13)11-14-4-1-5-15-11/h2-3,6,11H,1,4-5H2
InChIKeyGSWHWJOQQXLUGU-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.13
Rot. Bonds1

About 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile

5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile (PubChem CID 66545211) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile
PubChem CID66545211
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C2OCCCO2)ccc1F
InChIInChI=1S/C11H10FNO2/c12-10-3-2-8(6-9(10)7-13)11-14-4-1-5-15-11/h2-3,6,11H,1,4-5H2
InChIKeyGSWHWJOQQXLUGU-UHFFFAOYSA-N
XLogP2.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile (CID 66545211) is 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile is N#Cc1cc(C2OCCCO2)ccc1F.
What is the InChIKey of 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile?
The InChIKey is GSWHWJOQQXLUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c12-10-3-2-8(6-9(10)7-13)11-14-4-1-5-15-11/h2-3,6,11H,1,4-5H2.
What are the key properties of 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile?
5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile has a molecular weight of 207.20 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxan-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 66545211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).