6-Methoxy-5-Trifluoromethyl-1-Naphthoicacid

Synopsis, Chemistry

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Also known as: 84532-72-9, 6-methoxy-5-(trifluoromethyl)-1-naphthoic acid, 6-methoxy-5-trifluoromethyl-1-naphthoic acid, O4cb3z47og, 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic acid, 6-methoxy-5-(trifluoromethyl)-1-naphthalenecarboxylic acid

Molecular Formula

C₁₃H₉F₃O₃

Molecular Weight

270.20 g/mol

InChI Key

AEBBCDMWPOXGSG-UHFFFAOYSA-N

FDA UNII

O4CB3Z47OG

1 2D Structure

6-Methoxy-5-Trifluoromethyl-1-Naphthoicacid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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)

2.1.3 InChI Key

AEBBCDMWPOXGSG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C2=C(C=C1)C(=CC=C2)C(=O)O)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

O4CB3Z47OG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 84532-72-9

2. 6-methoxy-5-(trifluoromethyl)-1-naphthoic Acid

3. 6-methoxy-5-trifluoromethyl-1-naphthoic Acid

4. O4cb3z47og

5. 6-methoxy-5-(trifluoromethyl)naphthalene-1-carboxylic Acid

6. 6-methoxy-5-(trifluoromethyl)-1-naphthalenecarboxylic Acid

7. Unii-o4cb3z47og

8. Schembl7113675

9. Dtxsid90233522

10. Mfcd07779501

11. Zinc39424894

12. Db-007172

13. Ft-0602770

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₉F₃O₃
Molecular Weight	270.20 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	270.05037863 g/mol
Monoisotopic Mass	270.05037863 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	343
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1