2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid

C13H15ClFNO3 — CID 43803374

IUPAC2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc(F)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C13H15ClFNO3/c1-13(12(17)18,16-4-6-19-7-5-16)9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyKCIMQSJMMJSXRQ-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.11
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid

2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid (PubChem CID 43803374) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid
PubChem CID43803374
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid
SMILESCC(C(=O)O)(c1ccc(F)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C13H15ClFNO3/c1-13(12(17)18,16-4-6-19-7-5-16)9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyKCIMQSJMMJSXRQ-UHFFFAOYSA-N
XLogP2.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid (CID 43803374) is 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid is CC(C(=O)O)(c1ccc(F)c(Cl)c1)N1CCOCC1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid?
The InChIKey is KCIMQSJMMJSXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-13(12(17)18,16-4-6-19-7-5-16)9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H,17,18).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid?
2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid is sourced from PubChem (CID 43803374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).