2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde

C10H6F4O2 — CID 171008550

IUPAC2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1c(C=O)cc(F)cc1C(F)(F)F
InChIInChI=1S/C10H6F4O2/c1-5(16)9-6(4-15)2-7(11)3-8(9)10(12,13)14/h2-4H,1H3
InChIKeyOOEFCAXMNVDAOX-UHFFFAOYSA-N
MW234.15 g/mol
LogP2.86
Rot. Bonds2

About 2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde

2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde (PubChem CID 171008550) has the molecular formula C10H6F4O2 and a molecular weight of 234.15 g/mol. Its IUPAC name is 2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde
PubChem CID171008550
Molecular FormulaC10H6F4O2
Molecular Weight234.15 g/mol
Exact Mass234.03
IUPAC Name2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1c(C=O)cc(F)cc1C(F)(F)F
InChIInChI=1S/C10H6F4O2/c1-5(16)9-6(4-15)2-7(11)3-8(9)10(12,13)14/h2-4H,1H3
InChIKeyOOEFCAXMNVDAOX-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde (CID 171008550) is 2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde is CC(=O)c1c(C=O)cc(F)cc1C(F)(F)F.
What is the InChIKey of 2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde?
The InChIKey is OOEFCAXMNVDAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O2/c1-5(16)9-6(4-15)2-7(11)3-8(9)10(12,13)14/h2-4H,1H3.
What are the key properties of 2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde?
2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde has a molecular weight of 234.15 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171008550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).