4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde

C11H10F2O3 — CID 118801726

IUPAC4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde
SMILESCC(=O)Cc1cc(C=O)ccc1OC(F)F
InChIInChI=1S/C11H10F2O3/c1-7(15)4-9-5-8(6-14)2-3-10(9)16-11(12)13/h2-3,5-6,11H,4H2,1H3
InChIKeyQJMUOHBCEIVMEI-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.23
Rot. Bonds5

About 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde

4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde (PubChem CID 118801726) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde
PubChem CID118801726
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Name4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde
SMILESCC(=O)Cc1cc(C=O)ccc1OC(F)F
InChIInChI=1S/C11H10F2O3/c1-7(15)4-9-5-8(6-14)2-3-10(9)16-11(12)13/h2-3,5-6,11H,4H2,1H3
InChIKeyQJMUOHBCEIVMEI-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 118813115
2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
CID 118809070
4-(difluoromethoxy)-3-[(2,4,5-trifluorophenyl)methyl]benzaldehyde
CID 156782366
1-[2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640675
3-bromo-4-(difluoromethoxy)benzaldehyde;ethane
CID 177032368
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(difluoromethoxy)benzaldehyde
CID 156782361
4-bromo-3-(2-oxopropyl)benzaldehyde
CID 118823007
1-[4-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 118835915
4-(difluoromethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320783
4-bromo-3-(difluoromethoxy)benzaldehyde
CID 170359480
1-[4-(difluoromethoxy)-3-ethylphenyl]ethanone
CID 170996131

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde?
The IUPAC name of 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde (CID 118801726) is 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde.
What is the SMILES notation for 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde?
The canonical SMILES for 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde is CC(=O)Cc1cc(C=O)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde?
The InChIKey is QJMUOHBCEIVMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-7(15)4-9-5-8(6-14)2-3-10(9)16-11(12)13/h2-3,5-6,11H,4H2,1H3.
What are the key properties of 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde?
4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde has a molecular weight of 228.19 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-(2-oxopropyl)benzaldehyde is sourced from PubChem (CID 118801726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).