methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate

C11H9ClF2O3 — CID 115525605

IUPACmethyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccc(C(F)F)cc1
InChIInChI=1S/C11H9ClF2O3/c1-17-11(16)9(15)8(12)6-2-4-7(5-3-6)10(13)14/h2-5,8,10H,1H3
InChIKeyAUHIYNYICDUWHR-UHFFFAOYSA-N
MW262.64 g/mol
LogP2.65
Rot. Bonds4

About methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate

methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate (PubChem CID 115525605) has the molecular formula C11H9ClF2O3 and a molecular weight of 262.64 g/mol. Its IUPAC name is methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate
PubChem CID115525605
Molecular FormulaC11H9ClF2O3
Molecular Weight262.64 g/mol
Exact Mass262.02
IUPAC Namemethyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccc(C(F)F)cc1
InChIInChI=1S/C11H9ClF2O3/c1-17-11(16)9(15)8(12)6-2-4-7(5-3-6)10(13)14/h2-5,8,10H,1H3
InChIKeyAUHIYNYICDUWHR-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate
CID 115525358
methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate
CID 79977496
methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate
CID 81440971
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 124563395
2-chloro-N-cyclopropyl-2-[4-(difluoromethyl)phenyl]acetamide
CID 115525365
methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate
CID 168947878
2-[4-(difluoromethyl)phenyl]-2-methoxyacetic acid
CID 116769538
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
1-chloro-1-[4-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394353
methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate?
The IUPAC name of methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate (CID 115525605) is methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate.
What is the SMILES notation for methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate?
The canonical SMILES for methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate is COC(=O)C(=O)C(Cl)c1ccc(C(F)F)cc1.
What is the InChIKey of methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate?
The InChIKey is AUHIYNYICDUWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O3/c1-17-11(16)9(15)8(12)6-2-4-7(5-3-6)10(13)14/h2-5,8,10H,1H3.
What are the key properties of methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate?
methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate has a molecular weight of 262.64 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate is sourced from PubChem (CID 115525605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).