ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate

C13H13ClF2O3 — CID 134644454

IUPACethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)F)cc1C(Cl)C(C)=O
InChIInChI=1S/C13H13ClF2O3/c1-3-19-13(18)9-5-4-8(12(15)16)6-10(9)11(14)7(2)17/h4-6,11-12H,3H2,1-2H3
InChIKeyIOSPCTZXXMPISA-UHFFFAOYSA-N
MW290.69 g/mol
LogP3.67
Rot. Bonds5

About ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate

ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate (PubChem CID 134644454) has the molecular formula C13H13ClF2O3 and a molecular weight of 290.69 g/mol. Its IUPAC name is ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
PubChem CID134644454
Molecular FormulaC13H13ClF2O3
Molecular Weight290.69 g/mol
Exact Mass290.05
IUPAC Nameethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)F)cc1C(Cl)C(C)=O
InChIInChI=1S/C13H13ClF2O3/c1-3-19-13(18)9-5-4-8(12(15)16)6-10(9)11(14)7(2)17/h4-6,11-12H,3H2,1-2H3
InChIKeyIOSPCTZXXMPISA-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
CID 134642603
1-chloro-1-[5-(difluoromethyl)-2-sulfanylphenyl]propan-2-one
CID 166640553
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
CID 134645099
1-chloro-1-[4-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394353
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
CID 139415474
ethyl 2-(3-bromo-2-oxopropyl)-5-(difluoromethyl)benzoate
CID 134644452
ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
CID 118496136
2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
CID 170837498
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate?
The IUPAC name of ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate (CID 134644454) is ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)F)cc1C(Cl)C(C)=O.
What is the InChIKey of ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate?
The InChIKey is IOSPCTZXXMPISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O3/c1-3-19-13(18)9-5-4-8(12(15)16)6-10(9)11(14)7(2)17/h4-6,11-12H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate?
ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate has a molecular weight of 290.69 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate is sourced from PubChem (CID 134644454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).