[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate

C21H26F3N3O2 — CID 164576331

IUPAC[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C21H26F3N3O2/c1-2-3-4-5-6-7-8-9-13-20(28)29-16-18-15-27(26-25-18)19-12-10-11-17(14-19)21(22,23)24/h2,10-12,14-15H,1,3-9,13,16H2
InChIKeyIEQBDKLZJSALHY-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.64
Rot. Bonds12

About [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate

[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate (PubChem CID 164576331) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate.

Molecular Properties

Compound Name[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate
PubChem CID164576331
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCc1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C21H26F3N3O2/c1-2-3-4-5-6-7-8-9-13-20(28)29-16-18-15-27(26-25-18)19-12-10-11-17(14-19)21(22,23)24/h2,10-12,14-15H,1,3-9,13,16H2
InChIKeyIEQBDKLZJSALHY-UHFFFAOYSA-N
XLogP5.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate?
The IUPAC name of [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate (CID 164576331) is [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate.
What is the SMILES notation for [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate?
The canonical SMILES for [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate is C=CCCCCCCCCC(=O)OCc1cn(-c2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate?
The InChIKey is IEQBDKLZJSALHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-2-3-4-5-6-7-8-9-13-20(28)29-16-18-15-27(26-25-18)19-12-10-11-17(14-19)21(22,23)24/h2,10-12,14-15H,1,3-9,13,16H2.
What are the key properties of [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate?
[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate has a molecular weight of 409.45 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl undec-10-enoate is sourced from PubChem (CID 164576331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).