3-(3,4-difluorophenyl)-4-fluorobenzaldehyde

C13H7F3O — CID 61033610

IUPAC3-(3,4-difluorophenyl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H7F3O/c14-11-3-1-8(7-17)5-10(11)9-2-4-12(15)13(16)6-9/h1-7H
InChIKeyIUUQWHBMHXGKLV-UHFFFAOYSA-N
MW236.19 g/mol
LogP3.58
Rot. Bonds2

About 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde

3-(3,4-difluorophenyl)-4-fluorobenzaldehyde (PubChem CID 61033610) has the molecular formula C13H7F3O and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-4-fluorobenzaldehyde
PubChem CID61033610
Molecular FormulaC13H7F3O
Molecular Weight236.19 g/mol
Exact Mass236.04
IUPAC Name3-(3,4-difluorophenyl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H7F3O/c14-11-3-1-8(7-17)5-10(11)9-2-4-12(15)13(16)6-9/h1-7H
InChIKeyIUUQWHBMHXGKLV-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 53.58
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 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde?
The IUPAC name of 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde (CID 61033610) is 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde.
What is the SMILES notation for 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde?
The canonical SMILES for 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde is O=Cc1ccc(F)c(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde?
The InChIKey is IUUQWHBMHXGKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O/c14-11-3-1-8(7-17)5-10(11)9-2-4-12(15)13(16)6-9/h1-7H.
What are the key properties of 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde?
3-(3,4-difluorophenyl)-4-fluorobenzaldehyde has a molecular weight of 236.19 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-4-fluorobenzaldehyde is sourced from PubChem (CID 61033610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).