6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium

C13H9F3N+ — CID 162564775

IUPAC6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium
SMILESC=c1ccc(=C2C=C[CH+]C=N2)cc1C(F)(F)F
InChIInChI=1S/C13H9F3N/c1-9-5-6-10(8-11(9)13(14,15)16)12-4-2-3-7-17-12/h2-8H,1H2/q+1
InChIKeyVFJCYXDDODPNNT-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.07
Rot. Bonds

About 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium

6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium (PubChem CID 162564775) has the molecular formula C13H9F3N+ and a molecular weight of 236.22 g/mol. Its IUPAC name is 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium.

Molecular Properties

Compound Name6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium
PubChem CID162564775
Molecular FormulaC13H9F3N+
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium
SMILESC=c1ccc(=C2C=C[CH+]C=N2)cc1C(F)(F)F
InChIInChI=1S/C13H9F3N/c1-9-5-6-10(8-11(9)13(14,15)16)12-4-2-3-7-17-12/h2-8H,1H2/q+1
InChIKeyVFJCYXDDODPNNT-UHFFFAOYSA-N
XLogP2.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium?
The IUPAC name of 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium (CID 162564775) is 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium.
What is the SMILES notation for 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium?
The canonical SMILES for 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium is C=c1ccc(=C2C=C[CH+]C=N2)cc1C(F)(F)F.
What is the InChIKey of 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium?
The InChIKey is VFJCYXDDODPNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N/c1-9-5-6-10(8-11(9)13(14,15)16)12-4-2-3-7-17-12/h2-8H,1H2/q+1.
What are the key properties of 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium?
6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium has a molecular weight of 236.22 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methylidene-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]-3H-pyridin-3-ylium is sourced from PubChem (CID 162564775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).