[5-(trifluoromethyl)azulen-1-yl] acetate

C13H9F3O2 — CID 101135353

IUPAC[5-(trifluoromethyl)azulen-1-yl] acetate
SMILESCC(=O)Oc1ccc2cc(C(F)(F)F)cccc1-2
InChIInChI=1S/C13H9F3O2/c1-8(17)18-12-6-5-9-7-10(13(14,15)16)3-2-4-11(9)12/h2-7H,1H3
InChIKeyIERJNQBBGOVRJS-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.74
Rot. Bonds1

About [5-(trifluoromethyl)azulen-1-yl] acetate

[5-(trifluoromethyl)azulen-1-yl] acetate (PubChem CID 101135353) has the molecular formula C13H9F3O2 and a molecular weight of 254.21 g/mol. Its IUPAC name is [5-(trifluoromethyl)azulen-1-yl] acetate.

Molecular Properties

Compound Name[5-(trifluoromethyl)azulen-1-yl] acetate
PubChem CID101135353
Molecular FormulaC13H9F3O2
Molecular Weight254.21 g/mol
Exact Mass254.06
IUPAC Name[5-(trifluoromethyl)azulen-1-yl] acetate
SMILESCC(=O)Oc1ccc2cc(C(F)(F)F)cccc1-2
InChIInChI=1S/C13H9F3O2/c1-8(17)18-12-6-5-9-7-10(13(14,15)16)3-2-4-11(9)12/h2-7H,1H3
InChIKeyIERJNQBBGOVRJS-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)azulen-1-yl] acetate?
The IUPAC name of [5-(trifluoromethyl)azulen-1-yl] acetate (CID 101135353) is [5-(trifluoromethyl)azulen-1-yl] acetate.
What is the SMILES notation for [5-(trifluoromethyl)azulen-1-yl] acetate?
The canonical SMILES for [5-(trifluoromethyl)azulen-1-yl] acetate is CC(=O)Oc1ccc2cc(C(F)(F)F)cccc1-2.
What is the InChIKey of [5-(trifluoromethyl)azulen-1-yl] acetate?
The InChIKey is IERJNQBBGOVRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2/c1-8(17)18-12-6-5-9-7-10(13(14,15)16)3-2-4-11(9)12/h2-7H,1H3.
What are the key properties of [5-(trifluoromethyl)azulen-1-yl] acetate?
[5-(trifluoromethyl)azulen-1-yl] acetate has a molecular weight of 254.21 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)azulen-1-yl] acetate is sourced from PubChem (CID 101135353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).