methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate

C14H11F3O3 — CID 15267497

IUPACmethyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(OCC(F)(F)F)c2ccccc12
InChIInChI=1S/C14H11F3O3/c1-19-13(18)11-6-7-12(20-8-14(15,16)17)10-5-3-2-4-9(10)11/h2-7H,8H2,1H3
InChIKeyGJVWMZXOYOGRNE-UHFFFAOYSA-N
MW284.23 g/mol
LogP3.57
Rot. Bonds3

About methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate

methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate (PubChem CID 15267497) has the molecular formula C14H11F3O3 and a molecular weight of 284.23 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate
PubChem CID15267497
Molecular FormulaC14H11F3O3
Molecular Weight284.23 g/mol
Exact Mass284.07
IUPAC Namemethyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(OCC(F)(F)F)c2ccccc12
InChIInChI=1S/C14H11F3O3/c1-19-13(18)11-6-7-12(20-8-14(15,16)17)10-5-3-2-4-9(10)11/h2-7H,8H2,1H3
InChIKeyGJVWMZXOYOGRNE-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate?
The IUPAC name of methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate (CID 15267497) is methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate is COC(=O)c1ccc(OCC(F)(F)F)c2ccccc12.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate?
The InChIKey is GJVWMZXOYOGRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O3/c1-19-13(18)11-6-7-12(20-8-14(15,16)17)10-5-3-2-4-9(10)11/h2-7H,8H2,1H3.
What are the key properties of methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate?
methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate has a molecular weight of 284.23 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroethoxy)naphthalene-1-carboxylate is sourced from PubChem (CID 15267497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).