3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde

C10H6F4O2 — CID 171008591

IUPAC3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1ccc(F)c(C=O)c1C(F)(F)F
InChIInChI=1S/C10H6F4O2/c1-5(16)6-2-3-8(11)7(4-15)9(6)10(12,13)14/h2-4H,1H3
InChIKeyVKMZESCNMBDPOG-UHFFFAOYSA-N
MW234.15 g/mol
LogP2.86
Rot. Bonds2

About 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde

3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde (PubChem CID 171008591) has the molecular formula C10H6F4O2 and a molecular weight of 234.15 g/mol. Its IUPAC name is 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
PubChem CID171008591
Molecular FormulaC10H6F4O2
Molecular Weight234.15 g/mol
Exact Mass234.03
IUPAC Name3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1ccc(F)c(C=O)c1C(F)(F)F
InChIInChI=1S/C10H6F4O2/c1-5(16)6-2-3-8(11)7(4-15)9(6)10(12,13)14/h2-4H,1H3
InChIKeyVKMZESCNMBDPOG-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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Related Compounds

3-acetyl-2-bromo-6-fluorobenzaldehyde
CID 171001660
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
6-acetyl-3-iodo-2-(trifluoromethyl)benzaldehyde
CID 171016574
3-acetyl-6-fluoro-2-nitrobenzaldehyde
CID 171014526
2-acetyl-4-fluoro-3-(trifluoromethyl)benzaldehyde
CID 171015255
3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
CID 171012559
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
1-[3-iodo-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171016673
1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone
CID 21122127
1-[2,4-dimethyl-3-(trifluoromethyl)phenyl]ethanone
CID 170996569
1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731
2,4,6-trifluoro-3-(trifluoromethyl)benzaldehyde
CID 19995599

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde (CID 171008591) is 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde is CC(=O)c1ccc(F)c(C=O)c1C(F)(F)F.
What is the InChIKey of 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde?
The InChIKey is VKMZESCNMBDPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4O2/c1-5(16)6-2-3-8(11)7(4-15)9(6)10(12,13)14/h2-4H,1H3.
What are the key properties of 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde?
3-acetyl-6-fluoro-2-(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 3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171008591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).