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

C19H21BrF2N6O2 — CID 11375105

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate
SMILESCCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H21BrF2N6O2/c1-2-3-4-16(20)18(29)30-19(8-27-12-23-10-25-27,9-28-13-24-11-26-28)15-6-5-14(21)7-17(15)22/h5-7,10-13,16H,2-4,8-9H2,1H3
InChIKeyUBTKULHDFFCRLZ-UHFFFAOYSA-N
MW483.32 g/mol
LogP3.24
Rot. Bonds10

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

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate (PubChem CID 11375105) has the molecular formula C19H21BrF2N6O2 and a molecular weight of 483.32 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate
PubChem CID11375105
Molecular FormulaC19H21BrF2N6O2
Molecular Weight483.32 g/mol
Exact Mass482.09
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate
SMILESCCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H21BrF2N6O2/c1-2-3-4-16(20)18(29)30-19(8-27-12-23-10-25-27,9-28-13-24-11-26-28)15-6-5-14(21)7-17(15)22/h5-7,10-13,16H,2-4,8-9H2,1H3
InChIKeyUBTKULHDFFCRLZ-UHFFFAOYSA-N
XLogP3.24
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-bromohexanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate (CID 11375105) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate is CCCCC(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-bromohexanoate?
The InChIKey is UBTKULHDFFCRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF2N6O2/c1-2-3-4-16(20)18(29)30-19(8-27-12-23-10-25-27,9-28-13-24-11-26-28)15-6-5-14(21)7-17(15)22/h5-7,10-13,16H,2-4,8-9H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromohexanoate has a molecular weight of 483.32 g/mol, XLogP of 3.24, 10 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-bromohexanoate is sourced from PubChem (CID 11375105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).