ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate

C15H17F2NO4 — CID 134955040

IUPACethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H17F2NO4/c1-2-22-13(19)11-3-5-12(6-4-11)15(16,17)14(20)18-7-9-21-10-8-18/h3-6H,2,7-10H2,1H3
InChIKeyGYZNBEKFLCXUHP-UHFFFAOYSA-N
MW313.30 g/mol
LogP1.81
Rot. Bonds4

About ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate

ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate (PubChem CID 134955040) has the molecular formula C15H17F2NO4 and a molecular weight of 313.30 g/mol. Its IUPAC name is ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate
PubChem CID134955040
Molecular FormulaC15H17F2NO4
Molecular Weight313.30 g/mol
Exact Mass313.11
IUPAC Nameethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H17F2NO4/c1-2-22-13(19)11-3-5-12(6-4-11)15(16,17)14(20)18-7-9-21-10-8-18/h3-6H,2,7-10H2,1H3
InChIKeyGYZNBEKFLCXUHP-UHFFFAOYSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate?
The IUPAC name of ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate (CID 134955040) is ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate.
What is the SMILES notation for ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate?
The canonical SMILES for ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)C(=O)N2CCOCC2)cc1.
What is the InChIKey of ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate?
The InChIKey is GYZNBEKFLCXUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4/c1-2-22-13(19)11-3-5-12(6-4-11)15(16,17)14(20)18-7-9-21-10-8-18/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate?
ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate has a molecular weight of 313.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)benzoate is sourced from PubChem (CID 134955040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).