[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate

C16H15BrF2N6O2 — CID 11476211

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate
SMILESCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H15BrF2N6O2/c1-11(17)15(26)27-16(5-24-9-20-7-22-24,6-25-10-21-8-23-25)13-3-2-12(18)4-14(13)19/h2-4,7-11H,5-6H2,1H3
InChIKeyYNDLCMYHCRCRCG-UHFFFAOYSA-N
MW441.24 g/mol
LogP2.07
Rot. Bonds7

About [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate (PubChem CID 11476211) has the molecular formula C16H15BrF2N6O2 and a molecular weight of 441.24 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate
PubChem CID11476211
Molecular FormulaC16H15BrF2N6O2
Molecular Weight441.24 g/mol
Exact Mass440.04
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate
SMILESCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H15BrF2N6O2/c1-11(17)15(26)27-16(5-24-9-20-7-22-24,6-25-10-21-8-23-25)13-3-2-12(18)4-14(13)19/h2-4,7-11H,5-6H2,1H3
InChIKeyYNDLCMYHCRCRCG-UHFFFAOYSA-N
XLogP2.07
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate (CID 11476211) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate is CC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate?
The InChIKey is YNDLCMYHCRCRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N6O2/c1-11(17)15(26)27-16(5-24-9-20-7-22-24,6-25-10-21-8-23-25)13-3-2-12(18)4-14(13)19/h2-4,7-11H,5-6H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate has a molecular weight of 441.24 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromopropanoate is sourced from PubChem (CID 11476211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).