2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde

C11H9ClF2O3 — CID 170837472

IUPAC2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde
SMILESCC(=O)C(Cl)c1cc(OC(F)F)ccc1C=O
InChIInChI=1S/C11H9ClF2O3/c1-6(16)10(12)9-4-8(17-11(13)14)3-2-7(9)5-15/h2-5,10-11H,1H3
InChIKeyGUMSUFCJQYESTR-UHFFFAOYSA-N
MW262.64 g/mol
LogP2.97
Rot. Bonds5

About 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde

2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde (PubChem CID 170837472) has the molecular formula C11H9ClF2O3 and a molecular weight of 262.64 g/mol. Its IUPAC name is 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde
PubChem CID170837472
Molecular FormulaC11H9ClF2O3
Molecular Weight262.64 g/mol
Exact Mass262.02
IUPAC Name2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde
SMILESCC(=O)C(Cl)c1cc(OC(F)F)ccc1C=O
InChIInChI=1S/C11H9ClF2O3/c1-6(16)10(12)9-4-8(17-11(13)14)3-2-7(9)5-15/h2-5,10-11H,1H3
InChIKeyGUMSUFCJQYESTR-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde
CID 170837444
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191
2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde
CID 131594697
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
2-(1-chloro-2-oxopropyl)-6-(difluoromethoxy)benzaldehyde
CID 170837646
1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 131320774
1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
CID 131320765
1-chloro-1-(2-hydroxy-5-methoxyphenyl)propan-2-one
CID 131010117
1-[2-bromo-3-(difluoromethoxy)phenyl]-1-chloropropan-2-one
CID 131314451
3-acetyl-5-(difluoromethoxy)-2-iodobenzaldehyde
CID 171032061
1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134616010
2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170837544

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde?
The IUPAC name of 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde (CID 170837472) is 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde?
The canonical SMILES for 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde is CC(=O)C(Cl)c1cc(OC(F)F)ccc1C=O.
What is the InChIKey of 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde?
The InChIKey is GUMSUFCJQYESTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O3/c1-6(16)10(12)9-4-8(17-11(13)14)3-2-7(9)5-15/h2-5,10-11H,1H3.
What are the key properties of 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde?
2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde has a molecular weight of 262.64 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 170837472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).