3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid

C14H16Cl2FNO3 — CID 64526955

IUPAC3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid
SMILESCC(CC(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCOCC1
InChIInChI=1S/C14H16Cl2FNO3/c1-14(8-13(19)20,18-2-4-21-5-3-18)9-6-12(17)11(16)7-10(9)15/h6-7H,2-5,8H2,1H3,(H,19,20)
InChIKeyHTLLIPSXKRKJDT-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.15
Rot. Bonds4

About 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid

3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid (PubChem CID 64526955) has the molecular formula C14H16Cl2FNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid
PubChem CID64526955
Molecular FormulaC14H16Cl2FNO3
Molecular Weight336.19 g/mol
Exact Mass335.05
IUPAC Name3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid
SMILESCC(CC(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCOCC1
InChIInChI=1S/C14H16Cl2FNO3/c1-14(8-13(19)20,18-2-4-21-5-3-18)9-6-12(17)11(16)7-10(9)15/h6-7H,2-5,8H2,1H3,(H,19,20)
InChIKeyHTLLIPSXKRKJDT-UHFFFAOYSA-N
XLogP3.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.15
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-(2,4-Dichlorophenyl)-2-(morpholin-4-yl)acetic acid hydrochloride
CID 54595831
2-(2-Chloro-6-fluorophenyl)-2-morpholin-4-ylacetic acid
CID 24259084
2-(2,4-Dichlorophenyl)-2-morpholinoacetic acid
CID 43803363
2-(3-Chloro-4-fluorophenyl)-2-morpholin-4-ylpropanoic acid
CID 43803374
Ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(ethylamino)propanoate
CID 54933134
2-(2,4-Dichloro-5-fluorophenyl)-2-(dimethylamino)propanoic acid
CID 60928771
2-(2,4-Dichloro-5-fluorophenyl)-2-morpholin-4-ylpropanoic acid
CID 60928772
2-(2,4-Dichloro-5-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 60928773
2-(2,4-Dichloro-5-fluorophenyl)-2-(diethylamino)propanoic acid
CID 60928881
2-(2,4-Dichloro-5-fluorophenyl)-2-piperidin-1-ylpropanoic acid
CID 60928882
Ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propan-2-ylamino)propanoate
CID 60928994
Ethyl 2-(2,4-dichloro-5-fluorophenyl)-2-(propylamino)propanoate
CID 60929117

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid?
The IUPAC name of 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid (CID 64526955) is 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid.
What is the SMILES notation for 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid?
The canonical SMILES for 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid is CC(CC(=O)O)(c1cc(F)c(Cl)cc1Cl)N1CCOCC1.
What is the InChIKey of 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid?
The InChIKey is HTLLIPSXKRKJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2FNO3/c1-14(8-13(19)20,18-2-4-21-5-3-18)9-6-12(17)11(16)7-10(9)15/h6-7H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid?
3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-fluorophenyl)-3-morpholin-4-ylbutanoic acid is sourced from PubChem (CID 64526955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).