3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde

C10H7ClF2O3 — CID 171006600

IUPAC3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde
SMILESCC(=O)c1ccc(Cl)c(C=O)c1OC(F)F
InChIInChI=1S/C10H7ClF2O3/c1-5(15)6-2-3-8(11)7(4-14)9(6)16-10(12)13/h2-4,10H,1H3
InChIKeyWVOPHNKFHXEQJP-UHFFFAOYSA-N
MW248.61 g/mol
LogP2.96
Rot. Bonds4

About 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde

3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde (PubChem CID 171006600) has the molecular formula C10H7ClF2O3 and a molecular weight of 248.61 g/mol. Its IUPAC name is 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde
PubChem CID171006600
Molecular FormulaC10H7ClF2O3
Molecular Weight248.61 g/mol
Exact Mass248.01
IUPAC Name3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde
SMILESCC(=O)c1ccc(Cl)c(C=O)c1OC(F)F
InChIInChI=1S/C10H7ClF2O3/c1-5(15)6-2-3-8(11)7(4-14)9(6)16-10(12)13/h2-4,10H,1H3
InChIKeyWVOPHNKFHXEQJP-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.61
LogP ≤ 52.96
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

3,6-dichloro-2-(difluoromethoxy)benzaldehyde
CID 121228177
3-acetyl-2-bromo-6-chlorobenzaldehyde
CID 171000511
1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
CID 131629632
1-[2-chloro-3-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006355
1-[2-(difluoromethoxy)-3-fluoro-4-methylphenyl]ethanone
CID 131616132
2-(difluoromethoxy)-3,6-dimethylbenzaldehyde
CID 131525568
1-[3-(difluoromethoxy)-4-fluoro-2-methylphenyl]ethanone
CID 131615132
3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid
CID 171025953
3-acetyl-6-bromo-2-(difluoromethoxy)benzonitrile
CID 171000692
1-[3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171027893
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde?
The IUPAC name of 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde (CID 171006600) is 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde?
The canonical SMILES for 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde is CC(=O)c1ccc(Cl)c(C=O)c1OC(F)F.
What is the InChIKey of 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde?
The InChIKey is WVOPHNKFHXEQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O3/c1-5(15)6-2-3-8(11)7(4-14)9(6)16-10(12)13/h2-4,10H,1H3.
What are the key properties of 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde?
3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde has a molecular weight of 248.61 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-chloro-2-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 171006600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).