1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate

C14H9F3O2 — CID 126575550

IUPAC1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2c3c(cccc3c1)CC2)C(F)(F)F
InChIInChI=1S/C14H9F3O2/c15-14(16,17)13(18)19-11-6-9-3-1-2-8-4-5-10(7-11)12(8)9/h1-3,6-7H,4-5H2
InChIKeyFBUNBIODOPYNHL-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.41
Rot. Bonds1

About 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate

1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate (PubChem CID 126575550) has the molecular formula C14H9F3O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate
PubChem CID126575550
Molecular FormulaC14H9F3O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc2c3c(cccc3c1)CC2)C(F)(F)F
InChIInChI=1S/C14H9F3O2/c15-14(16,17)13(18)19-11-6-9-3-1-2-8-4-5-10(7-11)12(8)9/h1-3,6-7H,4-5H2
InChIKeyFBUNBIODOPYNHL-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate?
The IUPAC name of 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate (CID 126575550) is 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate is O=C(Oc1cc2c3c(cccc3c1)CC2)C(F)(F)F.
What is the InChIKey of 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate?
The InChIKey is FBUNBIODOPYNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2/c15-14(16,17)13(18)19-11-6-9-3-1-2-8-4-5-10(7-11)12(8)9/h1-3,6-7H,4-5H2.
What are the key properties of 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate?
1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate has a molecular weight of 266.22 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroacenaphthylen-4-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 126575550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).