ethyl 4-(difluoromethyl)-3-propanoylbenzoate

C13H14F2O3 — CID 134644741

IUPACethyl 4-(difluoromethyl)-3-propanoylbenzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(C(=O)CC)c1
InChIInChI=1S/C13H14F2O3/c1-3-11(16)10-7-8(13(17)18-4-2)5-6-9(10)12(14)15/h5-7,12H,3-4H2,1-2H3
InChIKeyGXTYQSTVIIDGCN-UHFFFAOYSA-N
MW256.25 g/mol
LogP3.39
Rot. Bonds5

About ethyl 4-(difluoromethyl)-3-propanoylbenzoate

ethyl 4-(difluoromethyl)-3-propanoylbenzoate (PubChem CID 134644741) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-3-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-3-propanoylbenzoate
PubChem CID134644741
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 4-(difluoromethyl)-3-propanoylbenzoate
SMILESCCOC(=O)c1ccc(C(F)F)c(C(=O)CC)c1
InChIInChI=1S/C13H14F2O3/c1-3-11(16)10-7-8(13(17)18-4-2)5-6-9(10)12(14)15/h5-7,12H,3-4H2,1-2H3
InChIKeyGXTYQSTVIIDGCN-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(3-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134643943
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
ethyl 4-(2-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134645403
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
CID 118496136
ethyl 3-propanoyl-1H-indole-5-carboxylate
CID 170857376
ethyl 4-(difluoromethyl)-3-pyrrolidin-3-ylbenzoate
CID 170733764
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 4-(2,2-difluoroacetyl)benzoate
CID 11333639
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-3-propanoylbenzoate?
The IUPAC name of ethyl 4-(difluoromethyl)-3-propanoylbenzoate (CID 134644741) is ethyl 4-(difluoromethyl)-3-propanoylbenzoate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-3-propanoylbenzoate?
The canonical SMILES for ethyl 4-(difluoromethyl)-3-propanoylbenzoate is CCOC(=O)c1ccc(C(F)F)c(C(=O)CC)c1.
What is the InChIKey of ethyl 4-(difluoromethyl)-3-propanoylbenzoate?
The InChIKey is GXTYQSTVIIDGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-3-11(16)10-7-8(13(17)18-4-2)5-6-9(10)12(14)15/h5-7,12H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(difluoromethyl)-3-propanoylbenzoate?
ethyl 4-(difluoromethyl)-3-propanoylbenzoate has a molecular weight of 256.25 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-3-propanoylbenzoate is sourced from PubChem (CID 134644741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).