(2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate

C13H12ClF2NO4 — CID 2347994

IUPAC(2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NO4/c14-9-6-11(16)10(15)5-8(9)13(19)21-7-12(18)17-1-3-20-4-2-17/h5-6H,1-4,7H2
InChIKeyQRXKOGRGWMRBFN-UHFFFAOYSA-N
MW319.69 g/mol
LogP1.63
Rot. Bonds3

About (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate

(2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate (PubChem CID 2347994) has the molecular formula C13H12ClF2NO4 and a molecular weight of 319.69 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate
PubChem CID2347994
Molecular FormulaC13H12ClF2NO4
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NO4/c14-9-6-11(16)10(15)5-8(9)13(19)21-7-12(18)17-1-3-20-4-2-17/h5-6H,1-4,7H2
InChIKeyQRXKOGRGWMRBFN-UHFFFAOYSA-N
XLogP1.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate (CID 2347994) is (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate is O=C(OCC(=O)N1CCOCC1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate?
The InChIKey is QRXKOGRGWMRBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO4/c14-9-6-11(16)10(15)5-8(9)13(19)21-7-12(18)17-1-3-20-4-2-17/h5-6H,1-4,7H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate?
(2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate has a molecular weight of 319.69 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2347994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).