5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde

C16H9F5N2O — CID 11617048

IUPAC5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C(c2ccc[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1
InChIInChI=1S/C16H9F5N2O/c17-12-11(13(18)15(20)16(21)14(12)19)10(8-2-1-5-22-8)9-4-3-7(6-24)23-9/h1-6,10,22-23H
InChIKeyMOUWEYWJIUQOOE-UHFFFAOYSA-N
MW340.25 g/mol
LogP4.03
Rot. Bonds4

About 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde

5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 11617048) has the molecular formula C16H9F5N2O and a molecular weight of 340.25 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
PubChem CID11617048
Molecular FormulaC16H9F5N2O
Molecular Weight340.25 g/mol
Exact Mass340.06
IUPAC Name5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(C(c2ccc[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1
InChIInChI=1S/C16H9F5N2O/c17-12-11(13(18)15(20)16(21)14(12)19)10(8-2-1-5-22-8)9-4-3-7(6-24)23-9/h1-6,10,22-23H
InChIKeyMOUWEYWJIUQOOE-UHFFFAOYSA-N
XLogP4.03
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde (CID 11617048) is 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(C(c2ccc[nH]2)c2c(F)c(F)c(F)c(F)c2F)[nH]1.
What is the InChIKey of 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is MOUWEYWJIUQOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O/c17-12-11(13(18)15(20)16(21)14(12)19)10(8-2-1-5-22-8)9-4-3-7(6-24)23-9/h1-6,10,22-23H.
What are the key properties of 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde?
5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 340.25 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,4,5,6-pentafluorophenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11617048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).