methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate

C13H12ClF2NO4 — CID 115868973

IUPACmethyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H12ClF2NO4/c1-20-13(19)11-6-21-3-2-17(11)12(18)7-4-10(16)8(14)5-9(7)15/h4-5,11H,2-3,6H2,1H3
InChIKeyZGPISTRMRLFYKP-UHFFFAOYSA-N
MW319.69 g/mol
LogP1.63
Rot. Bonds2

About methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate

methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate (PubChem CID 115868973) has the molecular formula C13H12ClF2NO4 and a molecular weight of 319.69 g/mol. Its IUPAC name is methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
PubChem CID115868973
Molecular FormulaC13H12ClF2NO4
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC Namemethyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H12ClF2NO4/c1-20-13(19)11-6-21-3-2-17(11)12(18)7-4-10(16)8(14)5-9(7)15/h4-5,11H,2-3,6H2,1H3
InChIKeyZGPISTRMRLFYKP-UHFFFAOYSA-N
XLogP1.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

methyl 4-(4-fluoro-2-hydroxybenzoyl)morpholine-3-carboxylate
CID 103889289
methyl 4-(3-fluoropyridine-4-carbonyl)morpholine-3-carboxylate
CID 115670106
methyl 4-(3-chlorothiophene-2-carbonyl)morpholine-3-carboxylate
CID 104774896
methyl 4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylate
CID 104919956
methyl 4-(3-chlorobenzoyl)morpholine-3-carboxylate
CID 113247579
methyl 4-(2,4-diaminobenzoyl)morpholine-3-carboxylate
CID 104774409
methyl 4-(3-bromo-5-fluorobenzoyl)morpholine-3-carboxylate
CID 115670141
methyl 4-(3,6-dichloropyridine-2-carbonyl)morpholine-3-carboxylate
CID 115669971
methyl 4-(2-hydroxy-3,5-diiodobenzoyl)morpholine-3-carboxylate
CID 104774873
methyl 4-(3-amino-2,6-difluorobenzoyl)morpholine-3-carboxylate
CID 104774422
methyl 4-(4-chloropyridine-2-carbonyl)morpholine-3-carboxylate
CID 115670216
methyl 4-(4-amino-1-methylpyrrole-2-carbonyl)morpholine-3-carboxylate
CID 104774354

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate (CID 115868973) is methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate is COC(=O)C1COCCN1C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate?
The InChIKey is ZGPISTRMRLFYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NO4/c1-20-13(19)11-6-21-3-2-17(11)12(18)7-4-10(16)8(14)5-9(7)15/h4-5,11H,2-3,6H2,1H3.
What are the key properties of methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate?
methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate has a molecular weight of 319.69 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2,5-difluorobenzoyl)morpholine-3-carboxylate is sourced from PubChem (CID 115868973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).