3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid

C13H15BrFNO3 — CID 64528121

IUPAC3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid
SMILESO=C(O)CC(c1ccc(F)c(Br)c1)N1CCOCC1
InChIInChI=1S/C13H15BrFNO3/c14-10-7-9(1-2-11(10)15)12(8-13(17)18)16-3-5-19-6-4-16/h1-2,7,12H,3-6,8H2,(H,17,18)
InChIKeyXAKOAGMTWXIKDT-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.44
Rot. Bonds4

About 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid

3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid (PubChem CID 64528121) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid
PubChem CID64528121
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid
SMILESO=C(O)CC(c1ccc(F)c(Br)c1)N1CCOCC1
InChIInChI=1S/C13H15BrFNO3/c14-10-7-9(1-2-11(10)15)12(8-13(17)18)16-3-5-19-6-4-16/h1-2,7,12H,3-6,8H2,(H,17,18)
InChIKeyXAKOAGMTWXIKDT-UHFFFAOYSA-N
XLogP2.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 81440796
3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid
CID 105403444
ethyl 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoate
CID 64528413
3-(4-chloro-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528321
3-(azepan-1-yl)-3-(4-bromo-3-fluorophenyl)propanoic acid
CID 81440678
3-(3,5-dichlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526353
3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64527154
(3R)-3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 8022836
3-(2,4-dichlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64527920
3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid
CID 102844841
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 81160650
2-(4-bromo-3-fluorophenyl)-2-morpholin-4-ylacetic acid
CID 81447698

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid (CID 64528121) is 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid is O=C(O)CC(c1ccc(F)c(Br)c1)N1CCOCC1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid?
The InChIKey is XAKOAGMTWXIKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c14-10-7-9(1-2-11(10)15)12(8-13(17)18)16-3-5-19-6-4-16/h1-2,7,12H,3-6,8H2,(H,17,18).
What are the key properties of 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid?
3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid has a molecular weight of 332.17 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid is sourced from PubChem (CID 64528121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).