4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile

C6H4F5NO2 — CID 67880465

IUPAC4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile
SMILESN#CC1(C(F)(F)F)OCC(C(F)F)O1
InChIInChI=1S/C6H4F5NO2/c7-4(8)3-1-13-5(2-12,14-3)6(9,10)11/h3-4H,1H2
InChIKeyZJFNICZOBOLYKK-UHFFFAOYSA-N
MW217.09 g/mol
LogP1.45
Rot. Bonds1

About 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile

4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile (PubChem CID 67880465) has the molecular formula C6H4F5NO2 and a molecular weight of 217.09 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile
PubChem CID67880465
Molecular FormulaC6H4F5NO2
Molecular Weight217.09 g/mol
Exact Mass217.02
IUPAC Name4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile
SMILESN#CC1(C(F)(F)F)OCC(C(F)F)O1
InChIInChI=1S/C6H4F5NO2/c7-4(8)3-1-13-5(2-12,14-3)6(9,10)11/h3-4H,1H2
InChIKeyZJFNICZOBOLYKK-UHFFFAOYSA-N
XLogP1.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile?
The IUPAC name of 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile (CID 67880465) is 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile.
What is the SMILES notation for 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile?
The canonical SMILES for 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile is N#CC1(C(F)(F)F)OCC(C(F)F)O1.
What is the InChIKey of 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile?
The InChIKey is ZJFNICZOBOLYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5NO2/c7-4(8)3-1-13-5(2-12,14-3)6(9,10)11/h3-4H,1H2.
What are the key properties of 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile?
4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile has a molecular weight of 217.09 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(trifluoromethyl)-1,3-dioxolane-2-carbonitrile is sourced from PubChem (CID 67880465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).