2,2,2-trifluoroethyl naphthalene-2-carboxylate

C13H9F3O2 — CID 14345173

IUPAC2,2,2-trifluoroethyl naphthalene-2-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C13H9F3O2/c14-13(15,16)8-18-12(17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChIKeyCDZYLUFBHXZHHX-UHFFFAOYSA-N
MW254.21 g/mol
LogP3.56
Rot. Bonds2

About 2,2,2-trifluoroethyl naphthalene-2-carboxylate

2,2,2-trifluoroethyl naphthalene-2-carboxylate (PubChem CID 14345173) has the molecular formula C13H9F3O2 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl naphthalene-2-carboxylate
PubChem CID14345173
Molecular FormulaC13H9F3O2
Molecular Weight254.21 g/mol
Exact Mass254.06
IUPAC Name2,2,2-trifluoroethyl naphthalene-2-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C13H9F3O2/c14-13(15,16)8-18-12(17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
InChIKeyCDZYLUFBHXZHHX-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl naphthalene-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl naphthalene-2-carboxylate (CID 14345173) is 2,2,2-trifluoroethyl naphthalene-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl naphthalene-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl naphthalene-2-carboxylate is O=C(OCC(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of 2,2,2-trifluoroethyl naphthalene-2-carboxylate?
The InChIKey is CDZYLUFBHXZHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2/c14-13(15,16)8-18-12(17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2.
What are the key properties of 2,2,2-trifluoroethyl naphthalene-2-carboxylate?
2,2,2-trifluoroethyl naphthalene-2-carboxylate has a molecular weight of 254.21 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl naphthalene-2-carboxylate is sourced from PubChem (CID 14345173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).