ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate

C13H14F2O3 — CID 134645122

IUPACethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CC(C)=O)cc(C(F)F)c1
InChIInChI=1S/C13H14F2O3/c1-3-18-13(17)11-6-9(4-8(2)16)5-10(7-11)12(14)15/h5-7,12H,3-4H2,1-2H3
InChIKeyNIIRDFHTWSXGPK-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.93
Rot. Bonds5

About ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate

ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate (PubChem CID 134645122) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate
PubChem CID134645122
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1cc(CC(C)=O)cc(C(F)F)c1
InChIInChI=1S/C13H14F2O3/c1-3-18-13(17)11-6-9(4-8(2)16)5-10(7-11)12(14)15/h5-7,12H,3-4H2,1-2H3
InChIKeyNIIRDFHTWSXGPK-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131413916
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
ethyl 2-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]acetate
CID 170998956
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 3-(3-bromo-2-oxopropyl)-5-(difluoromethoxy)benzoate
CID 134643049
1-[3-(difluoromethyl)phenyl]propan-2-one;fluoromethane
CID 142914280
2-[3-ethoxycarbonyl-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644882
ethyl 4-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133090953
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate
CID 134650214

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate?
The IUPAC name of ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate (CID 134645122) is ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate?
The canonical SMILES for ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate is CCOC(=O)c1cc(CC(C)=O)cc(C(F)F)c1.
What is the InChIKey of ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate?
The InChIKey is NIIRDFHTWSXGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-3-18-13(17)11-6-9(4-8(2)16)5-10(7-11)12(14)15/h5-7,12H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate?
ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate has a molecular weight of 256.25 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-5-(2-oxopropyl)benzoate is sourced from PubChem (CID 134645122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).