2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde

C9H4F6O — CID 169111091

IUPAC2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C9H4F6O/c10-7-3-6(2-1-5(7)4-16)8(11,12)9(13,14)15/h1-4H
InChIKeyZGQMUKZMQAKWTG-UHFFFAOYSA-N
MW242.12 g/mol
LogP3.29
Rot. Bonds2

About 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde

2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde (PubChem CID 169111091) has the molecular formula C9H4F6O and a molecular weight of 242.12 g/mol. Its IUPAC name is 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde
PubChem CID169111091
Molecular FormulaC9H4F6O
Molecular Weight242.12 g/mol
Exact Mass242.02
IUPAC Name2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C9H4F6O/c10-7-3-6(2-1-5(7)4-16)8(11,12)9(13,14)15/h1-4H
InChIKeyZGQMUKZMQAKWTG-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde?
The IUPAC name of 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde (CID 169111091) is 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde.
What is the SMILES notation for 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde?
The canonical SMILES for 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde is O=Cc1ccc(C(F)(F)C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde?
The InChIKey is ZGQMUKZMQAKWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O/c10-7-3-6(2-1-5(7)4-16)8(11,12)9(13,14)15/h1-4H.
What are the key properties of 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde?
2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde has a molecular weight of 242.12 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzaldehyde is sourced from PubChem (CID 169111091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).