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

C13H10Cl2F3N3O3 — CID 174326333

IUPAC[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate
SMILESCc1nn(-c2cc(OC(=O)C(C)(Cl)Cl)ccc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H10Cl2F3N3O3/c1-6-19-21(12(23)20(6)11(17)18)9-5-7(3-4-8(9)16)24-10(22)13(2,14)15/h3-5,11H,1-2H3
InChIKeyFPXHARQPAYBLHR-UHFFFAOYSA-N
MW384.14 g/mol
LogP2.98
Rot. Bonds4

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

[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate (PubChem CID 174326333) has the molecular formula C13H10Cl2F3N3O3 and a molecular weight of 384.14 g/mol. Its IUPAC name is [3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate.

Molecular Properties

Compound Name[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate
PubChem CID174326333
Molecular FormulaC13H10Cl2F3N3O3
Molecular Weight384.14 g/mol
Exact Mass383.01
IUPAC Name[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate
SMILESCc1nn(-c2cc(OC(=O)C(C)(Cl)Cl)ccc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H10Cl2F3N3O3/c1-6-19-21(12(23)20(6)11(17)18)9-5-7(3-4-8(9)16)24-10(22)13(2,14)15/h3-5,11H,1-2H3
InChIKeyFPXHARQPAYBLHR-UHFFFAOYSA-N
XLogP2.98
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate?
The IUPAC name of [3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate (CID 174326333) is [3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate.
What is the SMILES notation for [3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate?
The canonical SMILES for [3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate is Cc1nn(-c2cc(OC(=O)C(C)(Cl)Cl)ccc2F)c(=O)n1C(F)F.
What is the InChIKey of [3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate?
The InChIKey is FPXHARQPAYBLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N3O3/c1-6-19-21(12(23)20(6)11(17)18)9-5-7(3-4-8(9)16)24-10(22)13(2,14)15/h3-5,11H,1-2H3.
What are the key properties of [3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate?
[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate has a molecular weight of 384.14 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] 2,2-dichloropropanoate is sourced from PubChem (CID 174326333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).