5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid

C18H18ClFN2O3 — CID 667241

IUPAC5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1
InChIInChI=1S/C18H18ClFN2O3/c19-15-2-1-3-16(20)14(15)11-21-12-4-5-17(13(10-12)18(23)24)22-6-8-25-9-7-22/h1-5,10,21H,6-9,11H2,(H,23,24)
InChIKeyCGTLEMRCROZFBQ-UHFFFAOYSA-N
MW364.80 g/mol
LogP3.63
Rot. Bonds5

About 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid

5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid (PubChem CID 667241) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid
PubChem CID667241
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1
InChIInChI=1S/C18H18ClFN2O3/c19-15-2-1-3-16(20)14(15)11-21-12-4-5-17(13(10-12)18(23)24)22-6-8-25-9-7-22/h1-5,10,21H,6-9,11H2,(H,23,24)
InChIKeyCGTLEMRCROZFBQ-UHFFFAOYSA-N
XLogP3.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid (CID 667241) is 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid is O=C(O)c1cc(NCc2c(F)cccc2Cl)ccc1N1CCOCC1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid?
The InChIKey is CGTLEMRCROZFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c19-15-2-1-3-16(20)14(15)11-21-12-4-5-17(13(10-12)18(23)24)22-6-8-25-9-7-22/h1-5,10,21H,6-9,11H2,(H,23,24).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid?
5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid has a molecular weight of 364.80 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 667241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).