1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile

C13H8Cl2F3N3 — CID 18779840

IUPAC1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile
SMILESC=Cc1cn(C2C=CC(C(F)(F)F)=CC2(Cl)Cl)nc1C#N
InChIInChI=1S/C13H8Cl2F3N3/c1-2-8-7-21(20-10(8)6-19)11-4-3-9(13(16,17)18)5-12(11,14)15/h2-5,7,11H,1H2
InChIKeyCANMGSVZSOTPLZ-UHFFFAOYSA-N
MW334.13 g/mol
LogP4.17
Rot. Bonds2

About 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile

1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile (PubChem CID 18779840) has the molecular formula C13H8Cl2F3N3 and a molecular weight of 334.13 g/mol. Its IUPAC name is 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile
PubChem CID18779840
Molecular FormulaC13H8Cl2F3N3
Molecular Weight334.13 g/mol
Exact Mass333.00
IUPAC Name1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile
SMILESC=Cc1cn(C2C=CC(C(F)(F)F)=CC2(Cl)Cl)nc1C#N
InChIInChI=1S/C13H8Cl2F3N3/c1-2-8-7-21(20-10(8)6-19)11-4-3-9(13(16,17)18)5-12(11,14)15/h2-5,7,11H,1H2
InChIKeyCANMGSVZSOTPLZ-UHFFFAOYSA-N
XLogP4.17
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile?
The IUPAC name of 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile (CID 18779840) is 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile?
The canonical SMILES for 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile is C=Cc1cn(C2C=CC(C(F)(F)F)=CC2(Cl)Cl)nc1C#N.
What is the InChIKey of 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile?
The InChIKey is CANMGSVZSOTPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N3/c1-2-8-7-21(20-10(8)6-19)11-4-3-9(13(16,17)18)5-12(11,14)15/h2-5,7,11H,1H2.
What are the key properties of 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile?
1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile has a molecular weight of 334.13 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-dichloro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-ethenylpyrazole-3-carbonitrile is sourced from PubChem (CID 18779840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).