3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile

C11H9F2NO2 — CID 156654737

IUPAC3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile
SMILESCc1cc(C2OCCO2)c(F)c(C#N)c1F
InChIInChI=1S/C11H9F2NO2/c1-6-4-7(11-15-2-3-16-11)10(13)8(5-14)9(6)12/h4,11H,2-3H2,1H3
InChIKeyPUKNCUUZCLOHCS-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.19
Rot. Bonds1

About 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile

3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile (PubChem CID 156654737) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile
PubChem CID156654737
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile
SMILESCc1cc(C2OCCO2)c(F)c(C#N)c1F
InChIInChI=1S/C11H9F2NO2/c1-6-4-7(11-15-2-3-16-11)10(13)8(5-14)9(6)12/h4,11H,2-3H2,1H3
InChIKeyPUKNCUUZCLOHCS-UHFFFAOYSA-N
XLogP2.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile (CID 156654737) is 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile is Cc1cc(C2OCCO2)c(F)c(C#N)c1F.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile?
The InChIKey is PUKNCUUZCLOHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-6-4-7(11-15-2-3-16-11)10(13)8(5-14)9(6)12/h4,11H,2-3H2,1H3.
What are the key properties of 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile?
3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile has a molecular weight of 225.19 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-2,6-difluoro-5-methylbenzonitrile is sourced from PubChem (CID 156654737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).