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

C27H37BrF2N6O2 — CID 11215516

IUPAC[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate
SMILESCCCCCCCCCCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H37BrF2N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-24(28)26(37)38-27(16-35-20-31-18-33-35,17-36-21-32-19-34-36)23-14-13-22(29)15-25(23)30/h13-15,18-21,24H,2-12,16-17H2,1H3
InChIKeyFNTNRVIAANNPDQ-UHFFFAOYSA-N
MW595.53 g/mol
LogP6.36
Rot. Bonds18

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

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate (PubChem CID 11215516) has the molecular formula C27H37BrF2N6O2 and a molecular weight of 595.53 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate
PubChem CID11215516
Molecular FormulaC27H37BrF2N6O2
Molecular Weight595.53 g/mol
Exact Mass594.21
IUPAC Name[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate
SMILESCCCCCCCCCCCCC(Br)C(=O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C27H37BrF2N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-24(28)26(37)38-27(16-35-20-31-18-33-35,17-36-21-32-19-34-36)23-14-13-22(29)15-25(23)30/h13-15,18-21,24H,2-12,16-17H2,1H3
InChIKeyFNTNRVIAANNPDQ-UHFFFAOYSA-N
XLogP6.36
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 56.36
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-bromotetradecanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate (CID 11215516) is [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate is CCCCCCCCCCCCC(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-bromotetradecanoate?
The InChIKey is FNTNRVIAANNPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrF2N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-24(28)26(37)38-27(16-35-20-31-18-33-35,17-36-21-32-19-34-36)23-14-13-22(29)15-25(23)30/h13-15,18-21,24H,2-12,16-17H2,1H3.
What are the key properties of [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate?
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-bromotetradecanoate has a molecular weight of 595.53 g/mol, XLogP of 6.36, 18 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-bromotetradecanoate is sourced from PubChem (CID 11215516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).