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

C25H33BrF2N6O2 — CID 11180578

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate
SMILESCCCCCCCCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H33BrF2N6O2/c1-2-3-4-5-6-7-8-9-10-22(26)24(35)36-25(14-33-18-29-16-31-33,15-34-19-30-17-32-34)21-12-11-20(27)13-23(21)28/h11-13,16-19,22H,2-10,14-15H2,1H3
InChIKeyRXSAZELNSIRDKZ-UHFFFAOYSA-N
MW567.48 g/mol
LogP5.58
Rot. Bonds16

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

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate (PubChem CID 11180578) has the molecular formula C25H33BrF2N6O2 and a molecular weight of 567.48 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate
PubChem CID11180578
Molecular FormulaC25H33BrF2N6O2
Molecular Weight567.48 g/mol
Exact Mass566.18
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate
SMILESCCCCCCCCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H33BrF2N6O2/c1-2-3-4-5-6-7-8-9-10-22(26)24(35)36-25(14-33-18-29-16-31-33,15-34-19-30-17-32-34)21-12-11-20(27)13-23(21)28/h11-13,16-19,22H,2-10,14-15H2,1H3
InChIKeyRXSAZELNSIRDKZ-UHFFFAOYSA-N
XLogP5.58
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 55.58
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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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-bromododecanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate (CID 11180578) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate is CCCCCCCCCCC(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-bromododecanoate?
The InChIKey is RXSAZELNSIRDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrF2N6O2/c1-2-3-4-5-6-7-8-9-10-22(26)24(35)36-25(14-33-18-29-16-31-33,15-34-19-30-17-32-34)21-12-11-20(27)13-23(21)28/h11-13,16-19,22H,2-10,14-15H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromododecanoate has a molecular weight of 567.48 g/mol, XLogP of 5.58, 16 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-bromododecanoate is sourced from PubChem (CID 11180578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).