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

C16H10F5N3O2 — CID 91744126

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C16H10F5N3O2/c1-9-6-7-13(26-14(25)15(17,18)16(19,20)21)12(8-9)24-22-10-4-2-3-5-11(10)23-24/h2-8H,1H3
InChIKeyBYMMCRCIJMFNGR-UHFFFAOYSA-N
MW371.27 g/mol
LogP3.83
Rot. Bonds3

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

[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91744126) has the molecular formula C16H10F5N3O2 and a molecular weight of 371.27 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID91744126
Molecular FormulaC16H10F5N3O2
Molecular Weight371.27 g/mol
Exact Mass371.07
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C16H10F5N3O2/c1-9-6-7-13(26-14(25)15(17,18)16(19,20)21)12(8-9)24-22-10-4-2-3-5-11(10)23-24/h2-8H,1H3
InChIKeyBYMMCRCIJMFNGR-UHFFFAOYSA-N
XLogP3.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.83
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] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate (CID 91744126) is [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate is Cc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is BYMMCRCIJMFNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N3O2/c1-9-6-7-13(26-14(25)15(17,18)16(19,20)21)12(8-9)24-22-10-4-2-3-5-11(10)23-24/h2-8H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate?
[2-(benzotriazol-2-yl)-4-methylphenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 371.27 g/mol, XLogP of 3.83, 3 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] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91744126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).