2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile

C8H3F3N2 — CID 21223076

IUPAC2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile
SMILESN#CC1=C(F)C(F)=CC(C#N)C1F
InChIInChI=1S/C8H3F3N2/c9-6-1-4(2-12)7(10)5(3-13)8(6)11/h1,4,7H
InChIKeyXGTKLOZEZWKBSI-UHFFFAOYSA-N
MW184.12 g/mol
LogP2.08
Rot. Bonds

About 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile

2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile (PubChem CID 21223076) has the molecular formula C8H3F3N2 and a molecular weight of 184.12 g/mol. Its IUPAC name is 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile
PubChem CID21223076
Molecular FormulaC8H3F3N2
Molecular Weight184.12 g/mol
Exact Mass184.02
IUPAC Name2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile
SMILESN#CC1=C(F)C(F)=CC(C#N)C1F
InChIInChI=1S/C8H3F3N2/c9-6-1-4(2-12)7(10)5(3-13)8(6)11/h1,4,7H
InChIKeyXGTKLOZEZWKBSI-UHFFFAOYSA-N
XLogP2.08
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.12
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile (CID 21223076) is 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile is N#CC1=C(F)C(F)=CC(C#N)C1F.
What is the InChIKey of 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The InChIKey is XGTKLOZEZWKBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2/c9-6-1-4(2-12)7(10)5(3-13)8(6)11/h1,4,7H.
What are the key properties of 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile has a molecular weight of 184.12 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile is sourced from PubChem (CID 21223076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).