4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile

C19H14F6N2 — CID 102192768

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1ccccc1C1=C(c2cc(C#N)n(C)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H14F6N2/c1-10-6-4-5-7-13(10)15-16(14-8-12(9-26)27(3)11(14)2)18(22,23)19(24,25)17(15,20)21/h4-8H,1-3H3
InChIKeyYMVZRECMBZWBBR-UHFFFAOYSA-N
MW384.32 g/mol
LogP5.34
Rot. Bonds2

About 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile

4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 102192768) has the molecular formula C19H14F6N2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID102192768
Molecular FormulaC19H14F6N2
Molecular Weight384.32 g/mol
Exact Mass384.11
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1ccccc1C1=C(c2cc(C#N)n(C)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C19H14F6N2/c1-10-6-4-5-7-13(10)15-16(14-8-12(9-26)27(3)11(14)2)18(22,23)19(24,25)17(15,20)21/h4-8H,1-3H3
InChIKeyYMVZRECMBZWBBR-UHFFFAOYSA-N
XLogP5.34
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile (CID 102192768) is 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1ccccc1C1=C(c2cc(C#N)n(C)c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is YMVZRECMBZWBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2/c1-10-6-4-5-7-13(10)15-16(14-8-12(9-26)27(3)11(14)2)18(22,23)19(24,25)17(15,20)21/h4-8H,1-3H3.
What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 384.32 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,4,4,5,5-hexafluoro-2-(2-methylphenyl)cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 102192768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).