[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C17H10F7N3O2 — CID 91694321

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C17H10F7N3O2/c1-9-6-7-13(29-14(28)15(18,19)16(20,21)17(22,23)24)12(8-9)27-25-10-4-2-3-5-11(10)26-27/h2-8H,1H3
InChIKeyFLGIHXLQKDAVAJ-UHFFFAOYSA-N
MW421.27 g/mol
LogP4.47
Rot. Bonds4

About [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91694321) has the molecular formula C17H10F7N3O2 and a molecular weight of 421.27 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91694321
Molecular FormulaC17H10F7N3O2
Molecular Weight421.27 g/mol
Exact Mass421.07
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C17H10F7N3O2/c1-9-6-7-13(29-14(28)15(18,19)16(20,21)17(22,23)24)12(8-9)27-25-10-4-2-3-5-11(10)26-27/h2-8H,1H3
InChIKeyFLGIHXLQKDAVAJ-UHFFFAOYSA-N
XLogP4.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91694321) is [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is Cc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is FLGIHXLQKDAVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F7N3O2/c1-9-6-7-13(29-14(28)15(18,19)16(20,21)17(22,23)24)12(8-9)27-25-10-4-2-3-5-11(10)26-27/h2-8H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 421.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91694321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).