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

C8H3F3N2 — CID 165176011

IUPAC1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(F)=CC(F)(C#N)C1F
InChIInChI=1S/C8H3F3N2/c9-6-1-5(3-12)7(10)8(11,2-6)4-13/h1-2,7H
InChIKeyLOAOZJQVLHANCE-UHFFFAOYSA-N
MW184.12 g/mol
LogP1.87
Rot. Bonds

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

1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile (PubChem CID 165176011) has the molecular formula C8H3F3N2 and a molecular weight of 184.12 g/mol. Its IUPAC name is 1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile
PubChem CID165176011
Molecular FormulaC8H3F3N2
Molecular Weight184.12 g/mol
Exact Mass184.02
IUPAC Name1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(F)=CC(F)(C#N)C1F
InChIInChI=1S/C8H3F3N2/c9-6-1-5(3-12)7(10)8(11,2-6)4-13/h1-2,7H
InChIKeyLOAOZJQVLHANCE-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The IUPAC name of 1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile (CID 165176011) is 1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile.
What is the SMILES notation for 1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The canonical SMILES for 1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile is N#CC1=CC(F)=CC(F)(C#N)C1F.
What is the InChIKey of 1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The InChIKey is LOAOZJQVLHANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2/c9-6-1-5(3-12)7(10)8(11,2-6)4-13/h1-2,7H.
What are the key properties of 1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile has a molecular weight of 184.12 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile is sourced from PubChem (CID 165176011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).