2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid

C13H10Cl2F3N3O3 — CID 57038241

IUPAC2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESCc1nn(-c2cc(CC(Cl)(Cl)C(=O)O)ccc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H10Cl2F3N3O3/c1-6-19-21(12(24)20(6)11(17)18)9-4-7(2-3-8(9)16)5-13(14,15)10(22)23/h2-4,11H,5H2,1H3,(H,22,23)
InChIKeyJULGSIHBLOANAW-UHFFFAOYSA-N
MW384.14 g/mol
LogP2.68
Rot. Bonds5

About 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid

2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (PubChem CID 57038241) has the molecular formula C13H10Cl2F3N3O3 and a molecular weight of 384.14 g/mol. Its IUPAC name is 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
PubChem CID57038241
Molecular FormulaC13H10Cl2F3N3O3
Molecular Weight384.14 g/mol
Exact Mass383.01
IUPAC Name2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
SMILESCc1nn(-c2cc(CC(Cl)(Cl)C(=O)O)ccc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H10Cl2F3N3O3/c1-6-19-21(12(24)20(6)11(17)18)9-4-7(2-3-8(9)16)5-13(14,15)10(22)23/h2-4,11H,5H2,1H3,(H,22,23)
InChIKeyJULGSIHBLOANAW-UHFFFAOYSA-N
XLogP2.68
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.14
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The IUPAC name of 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid (CID 57038241) is 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The canonical SMILES for 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is Cc1nn(-c2cc(CC(Cl)(Cl)C(=O)O)ccc2F)c(=O)n1C(F)F.
What is the InChIKey of 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
The InChIKey is JULGSIHBLOANAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N3O3/c1-6-19-21(12(24)20(6)11(17)18)9-4-7(2-3-8(9)16)5-13(14,15)10(22)23/h2-4,11H,5H2,1H3,(H,22,23).
What are the key properties of 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid?
2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid has a molecular weight of 384.14 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 57038241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).