5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde

C14H9F7N2O2 — CID 101094862

IUPAC5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C(c2ccc(C=O)[nH]2)C(F)(F)C(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C14H9F7N2O2/c15-12(16,13(17,18)14(19,20)21)11(9-3-1-7(5-24)22-9)10-4-2-8(6-25)23-10/h1-6,11,22-23H
InChIKeyMBEHVNRKBIILET-UHFFFAOYSA-N
MW370.22 g/mol
LogP3.93
Rot. Bonds6

About 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde

5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 101094862) has the molecular formula C14H9F7N2O2 and a molecular weight of 370.22 g/mol. Its IUPAC name is 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde
PubChem CID101094862
Molecular FormulaC14H9F7N2O2
Molecular Weight370.22 g/mol
Exact Mass370.06
IUPAC Name5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C(c2ccc(C=O)[nH]2)C(F)(F)C(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C14H9F7N2O2/c15-12(16,13(17,18)14(19,20)21)11(9-3-1-7(5-24)22-9)10-4-2-8(6-25)23-10/h1-6,11,22-23H
InChIKeyMBEHVNRKBIILET-UHFFFAOYSA-N
XLogP3.93
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde (CID 101094862) is 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(C(c2ccc(C=O)[nH]2)C(F)(F)C(F)(F)C(F)(F)F)[nH]1.
What is the InChIKey of 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is MBEHVNRKBIILET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F7N2O2/c15-12(16,13(17,18)14(19,20)21)11(9-3-1-7(5-24)22-9)10-4-2-8(6-25)23-10/h1-6,11,22-23H.
What are the key properties of 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde?
5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 370.22 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2,3,3,4,4,4-heptafluoro-1-(5-formyl-1H-pyrrol-2-yl)butyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 101094862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).