2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid

C13H14Cl2FNO3 — CID 63705338

IUPAC2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(C=O)C(C)(C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FNO3/c1-7(2)17(6-18)13(3,12(19)20)8-4-11(16)10(15)5-9(8)14/h4-7H,1-3H3,(H,19,20)
InChIKeyXEALGJKDNCXFBP-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.30
Rot. Bonds5

About 2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid

2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid (PubChem CID 63705338) 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-[formyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid
PubChem CID63705338
Molecular FormulaC13H14Cl2FNO3
Molecular Weight322.16 g/mol
Exact Mass321.03
IUPAC Name2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(C=O)C(C)(C(=O)O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FNO3/c1-7(2)17(6-18)13(3,12(19)20)8-4-11(16)10(15)5-9(8)14/h4-7H,1-3H3,(H,19,20)
InChIKeyXEALGJKDNCXFBP-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid (CID 63705338) is 2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid is CC(C)N(C=O)C(C)(C(=O)O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid?
The InChIKey is XEALGJKDNCXFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO3/c1-7(2)17(6-18)13(3,12(19)20)8-4-11(16)10(15)5-9(8)14/h4-7H,1-3H3,(H,19,20).
What are the key properties of 2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid?
2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-fluorophenyl)-2-[formyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 63705338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).