[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate

C14H6F6O4 — CID 5201164

IUPAC[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(OC(=O)C(F)(F)F)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H6F6O4/c15-13(16,17)11(21)23-9-5-6-10(24-12(22)14(18,19)20)8-4-2-1-3-7(8)9/h1-6H
InChIKeyCONICTLTYFVVAO-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.78
Rot. Bonds2

About [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate

[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 5201164) has the molecular formula C14H6F6O4 and a molecular weight of 352.19 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
PubChem CID5201164
Molecular FormulaC14H6F6O4
Molecular Weight352.19 g/mol
Exact Mass352.02
IUPAC Name[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(OC(=O)C(F)(F)F)c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H6F6O4/c15-13(16,17)11(21)23-9-5-6-10(24-12(22)14(18,19)20)8-4-2-1-3-7(8)9/h1-6H
InChIKeyCONICTLTYFVVAO-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetomenaphthone
CID 11310
1-Naphthyl acetate
CID 13247
Carbonochloridic acid, 1-naphthalenyl ester
CID 19575
2-Naphthyl acetate
CID 73709
1,4-Diacetoxynaphthalene
CID 79775
(1,1'-Biphenyl)-2,5-diol, 2,5-diacetate
CID 94584
1,1'-(2-Methyl-1,4-naphthalenediyl) dibutanoate
CID 40747
2-Naphthyl butyrate
CID 347991
alpha-Naphthyl butyrate
CID 76571
Bunaprolast
CID 68730
4-Hydroxy-2-methyl-1-naphthyl acetate
CID 313134
1,5-Diacetoxynaphthalene
CID 69067

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate (CID 5201164) is [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(OC(=O)C(F)(F)F)c2ccccc12)C(F)(F)F.
What is the InChIKey of [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is CONICTLTYFVVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6O4/c15-13(16,17)11(21)23-9-5-6-10(24-12(22)14(18,19)20)8-4-2-1-3-7(8)9/h1-6H.
What are the key properties of [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate?
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 352.19 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 5201164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).