5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile

C9H4ClF3N2 — CID 150521115

IUPAC5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(Cl)(C(F)(F)F)CC(C#N)=C1
InChIInChI=1S/C9H4ClF3N2/c10-8(9(11,12)13)2-6(4-14)1-7(3-8)5-15/h1-2H,3H2
InChIKeyIBWAYLUCTCRNRG-UHFFFAOYSA-N
MW232.59 g/mol
LogP2.83
Rot. Bonds

About 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile

5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile (PubChem CID 150521115) has the molecular formula C9H4ClF3N2 and a molecular weight of 232.59 g/mol. Its IUPAC name is 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile
PubChem CID150521115
Molecular FormulaC9H4ClF3N2
Molecular Weight232.59 g/mol
Exact Mass232.00
IUPAC Name5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(Cl)(C(F)(F)F)CC(C#N)=C1
InChIInChI=1S/C9H4ClF3N2/c10-8(9(11,12)13)2-6(4-14)1-7(3-8)5-15/h1-2H,3H2
InChIKeyIBWAYLUCTCRNRG-UHFFFAOYSA-N
XLogP2.83
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.59
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile?
The IUPAC name of 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile (CID 150521115) is 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile.
What is the SMILES notation for 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile?
The canonical SMILES for 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile is N#CC1=CC(Cl)(C(F)(F)F)CC(C#N)=C1.
What is the InChIKey of 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile?
The InChIKey is IBWAYLUCTCRNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2/c10-8(9(11,12)13)2-6(4-14)1-7(3-8)5-15/h1-2H,3H2.
What are the key properties of 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile?
5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile has a molecular weight of 232.59 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1,3-dicarbonitrile is sourced from PubChem (CID 150521115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).