6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid

C13H9F3O3 — CID 13217301

IUPAC6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)cccc2c1C(F)(F)F
InChIInChI=1S/C13H9F3O3/c1-19-10-6-5-7-8(11(10)13(14,15)16)3-2-4-9(7)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyAEBBCDMWPOXGSG-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.57
Rot. Bonds2

About 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid

6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid (PubChem CID 13217301) has the molecular formula C13H9F3O3 and a molecular weight of 270.21 g/mol. Its IUPAC name is 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid
PubChem CID13217301
Molecular FormulaC13H9F3O3
Molecular Weight270.21 g/mol
Exact Mass270.05
IUPAC Name6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)cccc2c1C(F)(F)F
InChIInChI=1S/C13H9F3O3/c1-19-10-6-5-7-8(11(10)13(14,15)16)3-2-4-9(7)12(17)18/h2-6H,1H3,(H,17,18)
InChIKeyAEBBCDMWPOXGSG-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid?
The IUPAC name of 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid (CID 13217301) is 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid?
The canonical SMILES for 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid is COc1ccc2c(C(=O)O)cccc2c1C(F)(F)F.
What is the InChIKey of 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid?
The InChIKey is AEBBCDMWPOXGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3/c1-19-10-6-5-7-8(11(10)13(14,15)16)3-2-4-9(7)12(17)18/h2-6H,1H3,(H,17,18).
What are the key properties of 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid?
6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 13217301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).