2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid

C13H14Cl2FNO3 — CID 60928772

IUPAC2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid
SMILESCC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCOCC1
InChIInChI=1S/C13H14Cl2FNO3/c1-13(12(18)19,17-2-4-20-5-3-17)8-6-11(16)10(15)7-9(8)14/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyAQWCOSIGEJPFIB-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.76
Rot. Bonds3

About 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid

2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid (PubChem CID 60928772) has the molecular formula C13H14Cl2FNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid
PubChem CID60928772
Molecular FormulaC13H14Cl2FNO3
Molecular Weight322.16 g/mol
Exact Mass321.03
IUPAC Name2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid
SMILESCC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCOCC1
InChIInChI=1S/C13H14Cl2FNO3/c1-13(12(18)19,17-2-4-20-5-3-17)8-6-11(16)10(15)7-9(8)14/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyAQWCOSIGEJPFIB-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorophenyl)-2-(morpholin-4-yl)acetic acid
CID 6484114
(3-Chloro-4-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72837870
(4-Chloro-3-fluorophenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
CID 72838826
(4-Chlorophenyl)(morpholin-4-yl)acetic acid--hydrogen chloride (1/1)
CID 53420760
2-(2,4-Dichlorophenyl)-2-(morpholin-4-yl)acetic acid hydrochloride
CID 54595831
2-(2-Chloro-6-fluorophenyl)-2-(piperidin-1-yl)acetic acid hydrochloride
CID 75480633
(2R)-(4-chlorophenyl)(morpholin-4-yl)acetic acid
CID 7219728
Methyl 2-(4-chlorophenyl)-2-morpholin-4-ylacetate
CID 71475171
Ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate
CID 139605173
methyl (2R)-2-(4-chlorophenyl)-2-morpholin-4-ylacetate
CID 162418094
2-(2-Chloro-6-fluorophenyl)-2-(diethylamino)acetic acid
CID 24259014
2-(2-Chloro-6-fluorophenyl)-2-piperidin-1-ylacetic acid
CID 24259063

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid?
The IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid (CID 60928772) is 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid.
What is the SMILES notation for 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid?
The canonical SMILES for 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid is CC(C(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCOCC1.
What is the InChIKey of 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid?
The InChIKey is AQWCOSIGEJPFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO3/c1-13(12(18)19,17-2-4-20-5-3-17)8-6-11(16)10(15)7-9(8)14/h6-7H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid?
2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid is sourced from PubChem (CID 60928772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).