4-[chloro(fluoro)methyl]benzaldehyde

C8H6ClFO — CID 54039604

IUPAC4-[chloro(fluoro)methyl]benzaldehyde
SMILESO=Cc1ccc(C(F)Cl)cc1
InChIInChI=1S/C8H6ClFO/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5,8H
InChIKeyGBYNEBIEVWVEGY-UHFFFAOYSA-N
MW172.59 g/mol
LogP2.71
Rot. Bonds2

About 4-[chloro(fluoro)methyl]benzaldehyde

4-[chloro(fluoro)methyl]benzaldehyde (PubChem CID 54039604) has the molecular formula C8H6ClFO and a molecular weight of 172.59 g/mol. Its IUPAC name is 4-[chloro(fluoro)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[chloro(fluoro)methyl]benzaldehyde
PubChem CID54039604
Molecular FormulaC8H6ClFO
Molecular Weight172.59 g/mol
Exact Mass172.01
IUPAC Name4-[chloro(fluoro)methyl]benzaldehyde
SMILESO=Cc1ccc(C(F)Cl)cc1
InChIInChI=1S/C8H6ClFO/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5,8H
InChIKeyGBYNEBIEVWVEGY-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(fluoro)methyl]benzaldehyde?
The IUPAC name of 4-[chloro(fluoro)methyl]benzaldehyde (CID 54039604) is 4-[chloro(fluoro)methyl]benzaldehyde.
What is the SMILES notation for 4-[chloro(fluoro)methyl]benzaldehyde?
The canonical SMILES for 4-[chloro(fluoro)methyl]benzaldehyde is O=Cc1ccc(C(F)Cl)cc1.
What is the InChIKey of 4-[chloro(fluoro)methyl]benzaldehyde?
The InChIKey is GBYNEBIEVWVEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5,8H.
What are the key properties of 4-[chloro(fluoro)methyl]benzaldehyde?
4-[chloro(fluoro)methyl]benzaldehyde has a molecular weight of 172.59 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(fluoro)methyl]benzaldehyde is sourced from PubChem (CID 54039604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).