[6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate

C10H6F3N3O2 — CID 151028702

IUPAC[6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C(F)(F)F)cc2n[nH]nc12
InChIInChI=1S/C10H6F3N3O2/c1-2-8(17)18-7-4-5(10(11,12)13)3-6-9(7)15-16-14-6/h2-4H,1H2,(H,14,15,16)
InChIKeyLZPBOGVFKWMVBG-UHFFFAOYSA-N
MW257.17 g/mol
LogP2.07
Rot. Bonds2

About [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate

[6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate (PubChem CID 151028702) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate
PubChem CID151028702
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Name[6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(C(F)(F)F)cc2n[nH]nc12
InChIInChI=1S/C10H6F3N3O2/c1-2-8(17)18-7-4-5(10(11,12)13)3-6-9(7)15-16-14-6/h2-4H,1H2,(H,14,15,16)
InChIKeyLZPBOGVFKWMVBG-UHFFFAOYSA-N
XLogP2.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate?
The IUPAC name of [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate (CID 151028702) is [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate.
What is the SMILES notation for [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate?
The canonical SMILES for [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate is C=CC(=O)Oc1cc(C(F)(F)F)cc2n[nH]nc12.
What is the InChIKey of [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate?
The InChIKey is LZPBOGVFKWMVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c1-2-8(17)18-7-4-5(10(11,12)13)3-6-9(7)15-16-14-6/h2-4H,1H2,(H,14,15,16).
What are the key properties of [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate?
[6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate has a molecular weight of 257.17 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-2H-benzotriazol-4-yl] prop-2-enoate is sourced from PubChem (CID 151028702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).