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2D Structure
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

2D Structure

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 Weight 270.20 g/mol
Molecular Formula C13H9F3O3
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass270.05037863 g/mol
Monoisotopic Mass270.05037863 g/mol
Topological Polar Surface Area46.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity343
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1