4-(2,3,4,5,6-pentafluorophenyl)but-3-enal

C10H5F5O — CID 90924056

IUPAC4-(2,3,4,5,6-pentafluorophenyl)but-3-enal
SMILESO=CCC=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O/c11-6-5(3-1-2-4-16)7(12)9(14)10(15)8(6)13/h1,3-4H,2H2
InChIKeyXQAAMFZLZCBBFT-UHFFFAOYSA-N
MW236.14 g/mol
LogP2.98
Rot. Bonds3

About 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal

4-(2,3,4,5,6-pentafluorophenyl)but-3-enal (PubChem CID 90924056) has the molecular formula C10H5F5O and a molecular weight of 236.14 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenyl)but-3-enal
PubChem CID90924056
Molecular FormulaC10H5F5O
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Name4-(2,3,4,5,6-pentafluorophenyl)but-3-enal
SMILESO=CCC=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H5F5O/c11-6-5(3-1-2-4-16)7(12)9(14)10(15)8(6)13/h1,3-4H,2H2
InChIKeyXQAAMFZLZCBBFT-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
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 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal (CID 90924056) is 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal is O=CCC=Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal?
The InChIKey is XQAAMFZLZCBBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O/c11-6-5(3-1-2-4-16)7(12)9(14)10(15)8(6)13/h1,3-4H,2H2.
What are the key properties of 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal?
4-(2,3,4,5,6-pentafluorophenyl)but-3-enal has a molecular weight of 236.14 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenyl)but-3-enal is sourced from PubChem (CID 90924056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).