2-deuterio-3-(4-fluorophenyl)propanal

C9H9FO — CID 57122378

IUPAC2-deuterio-3-(4-fluorophenyl)propanal
SMILES[2H]C(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C9H9FO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2/i1D
InChIKeyQZXPSIARJQTDNQ-MICDWDOJSA-N
MW153.17 g/mol
LogP1.96
Rot. Bonds3

About 2-deuterio-3-(4-fluorophenyl)propanal

2-deuterio-3-(4-fluorophenyl)propanal (PubChem CID 57122378) has the molecular formula C9H9FO and a molecular weight of 153.17 g/mol. Its IUPAC name is 2-deuterio-3-(4-fluorophenyl)propanal.

Molecular Properties

Compound Name2-deuterio-3-(4-fluorophenyl)propanal
PubChem CID57122378
Molecular FormulaC9H9FO
Molecular Weight153.17 g/mol
Exact Mass153.07
IUPAC Name2-deuterio-3-(4-fluorophenyl)propanal
SMILES[2H]C(C=O)Cc1ccc(F)cc1
InChIInChI=1S/C9H9FO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2/i1D
InChIKeyQZXPSIARJQTDNQ-MICDWDOJSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-3-(4-fluorophenyl)propanal?
The IUPAC name of 2-deuterio-3-(4-fluorophenyl)propanal (CID 57122378) is 2-deuterio-3-(4-fluorophenyl)propanal.
What is the SMILES notation for 2-deuterio-3-(4-fluorophenyl)propanal?
The canonical SMILES for 2-deuterio-3-(4-fluorophenyl)propanal is [2H]C(C=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-deuterio-3-(4-fluorophenyl)propanal?
The InChIKey is QZXPSIARJQTDNQ-MICDWDOJSA-N. The full InChI is InChI=1S/C9H9FO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2/i1D.
What are the key properties of 2-deuterio-3-(4-fluorophenyl)propanal?
2-deuterio-3-(4-fluorophenyl)propanal has a molecular weight of 153.17 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-3-(4-fluorophenyl)propanal is sourced from PubChem (CID 57122378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).