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

C21H25BrF2N6O2 — CID 11283642

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate
SMILESCCCCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H25BrF2N6O2/c1-2-3-4-5-6-18(22)20(31)32-21(10-29-14-25-12-27-29,11-30-15-26-13-28-30)17-8-7-16(23)9-19(17)24/h7-9,12-15,18H,2-6,10-11H2,1H3
InChIKeyRDXKDDOYALMOCK-UHFFFAOYSA-N
MW511.37 g/mol
LogP4.02
Rot. Bonds12

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

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate (PubChem CID 11283642) has the molecular formula C21H25BrF2N6O2 and a molecular weight of 511.37 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate
PubChem CID11283642
Molecular FormulaC21H25BrF2N6O2
Molecular Weight511.37 g/mol
Exact Mass510.12
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate
SMILESCCCCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H25BrF2N6O2/c1-2-3-4-5-6-18(22)20(31)32-21(10-29-14-25-12-27-29,11-30-15-26-13-28-30)17-8-7-16(23)9-19(17)24/h7-9,12-15,18H,2-6,10-11H2,1H3
InChIKeyRDXKDDOYALMOCK-UHFFFAOYSA-N
XLogP4.02
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 11393903
CID 11393903
CID 11180578
CID 11180578
CID 11215516
CID 11215516
CID 11352839
CID 11352839
CID 11375105
CID 11375105
CID 11396895
CID 11396895
CID 11442753
CID 11442753
CID 11476211
CID 11476211
CID 3009671
CID 3009671
CID 3009672
CID 3009672
CID 44560540
CID 44560540
CID 134140003
CID 134140003

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-bromooctanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate (CID 11283642) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate is CCCCCCC(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-bromooctanoate?
The InChIKey is RDXKDDOYALMOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF2N6O2/c1-2-3-4-5-6-18(22)20(31)32-21(10-29-14-25-12-27-29,11-30-15-26-13-28-30)17-8-7-16(23)9-19(17)24/h7-9,12-15,18H,2-6,10-11H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromooctanoate has a molecular weight of 511.37 g/mol, XLogP of 4.02, 12 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-bromooctanoate is sourced from PubChem (CID 11283642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).