5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole

C17H23F6N — CID 88761284

IUPAC5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole
SMILESCCCCCC1=CC(=C(C(F)(F)F)C(F)(F)F)N=C1CCCCC
InChIInChI=1S/C17H23F6N/c1-3-5-7-9-12-11-14(24-13(12)10-8-6-4-2)15(16(18,19)20)17(21,22)23/h11H,3-10H2,1-2H3
InChIKeyJDQFFIHYFBEHBT-UHFFFAOYSA-N
MW355.37 g/mol
LogP6.91
Rot. Bonds8

About 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole

5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole (PubChem CID 88761284) has the molecular formula C17H23F6N and a molecular weight of 355.37 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole
PubChem CID88761284
Molecular FormulaC17H23F6N
Molecular Weight355.37 g/mol
Exact Mass355.17
IUPAC Name5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole
SMILESCCCCCC1=CC(=C(C(F)(F)F)C(F)(F)F)N=C1CCCCC
InChIInChI=1S/C17H23F6N/c1-3-5-7-9-12-11-14(24-13(12)10-8-6-4-2)15(16(18,19)20)17(21,22)23/h11H,3-10H2,1-2H3
InChIKeyJDQFFIHYFBEHBT-UHFFFAOYSA-N
XLogP6.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.37
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole (CID 88761284) is 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole is CCCCCC1=CC(=C(C(F)(F)F)C(F)(F)F)N=C1CCCCC.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole?
The InChIKey is JDQFFIHYFBEHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F6N/c1-3-5-7-9-12-11-14(24-13(12)10-8-6-4-2)15(16(18,19)20)17(21,22)23/h11H,3-10H2,1-2H3.
What are the key properties of 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole?
5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole has a molecular weight of 355.37 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-2,3-dipentylpyrrole is sourced from PubChem (CID 88761284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).