3-(2,3,4-trifluorophenyl)propanal

C9H7F3O — CID 22669156

IUPAC3-(2,3,4-trifluorophenyl)propanal
SMILESO=CCCc1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3O/c10-7-4-3-6(2-1-5-13)8(11)9(7)12/h3-5H,1-2H2
InChIKeyQJQMJQUKYWDDQK-UHFFFAOYSA-N
MW188.15 g/mol
LogP2.24
Rot. Bonds3

About 3-(2,3,4-trifluorophenyl)propanal

3-(2,3,4-trifluorophenyl)propanal (PubChem CID 22669156) has the molecular formula C9H7F3O and a molecular weight of 188.15 g/mol. Its IUPAC name is 3-(2,3,4-trifluorophenyl)propanal.

Molecular Properties

Compound Name3-(2,3,4-trifluorophenyl)propanal
PubChem CID22669156
Molecular FormulaC9H7F3O
Molecular Weight188.15 g/mol
Exact Mass188.04
IUPAC Name3-(2,3,4-trifluorophenyl)propanal
SMILESO=CCCc1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3O/c10-7-4-3-6(2-1-5-13)8(11)9(7)12/h3-5H,1-2H2
InChIKeyQJQMJQUKYWDDQK-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-trifluorophenyl)propanal?
The IUPAC name of 3-(2,3,4-trifluorophenyl)propanal (CID 22669156) is 3-(2,3,4-trifluorophenyl)propanal.
What is the SMILES notation for 3-(2,3,4-trifluorophenyl)propanal?
The canonical SMILES for 3-(2,3,4-trifluorophenyl)propanal is O=CCCc1ccc(F)c(F)c1F.
What is the InChIKey of 3-(2,3,4-trifluorophenyl)propanal?
The InChIKey is QJQMJQUKYWDDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O/c10-7-4-3-6(2-1-5-13)8(11)9(7)12/h3-5H,1-2H2.
What are the key properties of 3-(2,3,4-trifluorophenyl)propanal?
3-(2,3,4-trifluorophenyl)propanal has a molecular weight of 188.15 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-trifluorophenyl)propanal is sourced from PubChem (CID 22669156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).