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

C17H17BrF2N6O2 — CID 11396895

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate
SMILESCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H17BrF2N6O2/c1-2-14(18)16(27)28-17(6-25-10-21-8-23-25,7-26-11-22-9-24-26)13-4-3-12(19)5-15(13)20/h3-5,8-11,14H,2,6-7H2,1H3
InChIKeyWRHQHNHGIPGKQF-UHFFFAOYSA-N
MW455.26 g/mol
LogP2.46
Rot. Bonds8

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

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate (PubChem CID 11396895) has the molecular formula C17H17BrF2N6O2 and a molecular weight of 455.26 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate
PubChem CID11396895
Molecular FormulaC17H17BrF2N6O2
Molecular Weight455.26 g/mol
Exact Mass454.06
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate
SMILESCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H17BrF2N6O2/c1-2-14(18)16(27)28-17(6-25-10-21-8-23-25,7-26-11-22-9-24-26)13-4-3-12(19)5-15(13)20/h3-5,8-11,14H,2,6-7H2,1H3
InChIKeyWRHQHNHGIPGKQF-UHFFFAOYSA-N
XLogP2.46
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 52.46
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-bromobutanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate (CID 11396895) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate is CCC(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-bromobutanoate?
The InChIKey is WRHQHNHGIPGKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2N6O2/c1-2-14(18)16(27)28-17(6-25-10-21-8-23-25,7-26-11-22-9-24-26)13-4-3-12(19)5-15(13)20/h3-5,8-11,14H,2,6-7H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromobutanoate has a molecular weight of 455.26 g/mol, XLogP of 2.46, 8 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-bromobutanoate is sourced from PubChem (CID 11396895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).