3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde

C11H6F6O2 — CID 118837666

IUPAC3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1cc(C=O)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H6F6O2/c1-5(19)7-2-6(4-18)3-8(10(12,13)14)9(7)11(15,16)17/h2-4H,1H3
InChIKeyBUWGUDNEEMMZQP-UHFFFAOYSA-N
MW284.16 g/mol
LogP3.74
Rot. Bonds2

About 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde

3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde (PubChem CID 118837666) has the molecular formula C11H6F6O2 and a molecular weight of 284.16 g/mol. Its IUPAC name is 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde
PubChem CID118837666
Molecular FormulaC11H6F6O2
Molecular Weight284.16 g/mol
Exact Mass284.03
IUPAC Name3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1cc(C=O)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H6F6O2/c1-5(19)7-2-6(4-18)3-8(10(12,13)14)9(7)11(15,16)17/h2-4H,1H3
InChIKeyBUWGUDNEEMMZQP-UHFFFAOYSA-N
XLogP3.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone
CID 118809446
5-formyl-2,3-bis(trifluoromethyl)benzonitrile
CID 134638670
5-formyl-2-methoxy-N,N-dimethyl-3-(trifluoromethyl)benzamide
CID 123371531
5-formyl-2,3-bis(trifluoromethyl)benzenesulfonyl chloride
CID 134638621
3-(2-bromoacetyl)-4-iodo-5-(trifluoromethyl)benzaldehyde
CID 171022226
5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde
CID 171009286
3-acetyl-5-ethoxy-2-(trifluoromethyl)benzaldehyde
CID 171023497
1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
CID 171008591
5-methyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119020616
3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde (CID 118837666) is 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde is CC(=O)c1cc(C=O)cc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde?
The InChIKey is BUWGUDNEEMMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6O2/c1-5(19)7-2-6(4-18)3-8(10(12,13)14)9(7)11(15,16)17/h2-4H,1H3.
What are the key properties of 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde?
3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde has a molecular weight of 284.16 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 118837666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).