2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde

C10H8F2O3 — CID 171032570

IUPAC2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde
SMILESCC(=O)c1c(O)cc(C(F)F)cc1C=O
InChIInChI=1S/C10H8F2O3/c1-5(14)9-7(4-13)2-6(10(11)12)3-8(9)15/h2-4,10,15H,1H3
InChIKeyKRBUHVQTHQRPPV-UHFFFAOYSA-N
MW214.17 g/mol
LogP2.34
Rot. Bonds3

About 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde

2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde (PubChem CID 171032570) has the molecular formula C10H8F2O3 and a molecular weight of 214.17 g/mol. Its IUPAC name is 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde.

Molecular Properties

Compound Name2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde
PubChem CID171032570
Molecular FormulaC10H8F2O3
Molecular Weight214.17 g/mol
Exact Mass214.04
IUPAC Name2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde
SMILESCC(=O)c1c(O)cc(C(F)F)cc1C=O
InChIInChI=1S/C10H8F2O3/c1-5(14)9-7(4-13)2-6(10(11)12)3-8(9)15/h2-4,10,15H,1H3
InChIKeyKRBUHVQTHQRPPV-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(difluoromethyl)-6-hydroxyphenyl]ethanone
CID 170995809
2-acetyl-4-(difluoromethyl)-6-hydroxybenzaldehyde
CID 171032574
2-acetyl-3-hydroxy-5-methoxybenzaldehyde
CID 176717400
2-acetyl-5-bromo-3-(difluoromethyl)benzaldehyde
CID 171001458
4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
methyl 2-cyano-4-(difluoromethyl)-6-hydroxybenzoate
CID 131334669
5-(difluoromethyl)-2,3-difluorobenzaldehyde
CID 84663702
4-acetyl-2-(difluoromethyl)-5-methylbenzaldehyde
CID 171032596
2-acetyl-3-formyl-5-hydroxybenzonitrile
CID 171031228
1-[2-chloro-4-(difluoromethyl)-6-methylphenyl]ethanone
CID 171005887
2-acetyl-4-(difluoromethyl)-5-formylbenzonitrile
CID 171030940
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde?
The IUPAC name of 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde (CID 171032570) is 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde.
What is the SMILES notation for 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde?
The canonical SMILES for 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde is CC(=O)c1c(O)cc(C(F)F)cc1C=O.
What is the InChIKey of 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde?
The InChIKey is KRBUHVQTHQRPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O3/c1-5(14)9-7(4-13)2-6(10(11)12)3-8(9)15/h2-4,10,15H,1H3.
What are the key properties of 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde?
2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde has a molecular weight of 214.17 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde is sourced from PubChem (CID 171032570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).