2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one

C14H15F3O3 — CID 11955883

IUPAC2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one
SMILESCOc1ccc2c(c1)C(C)(C)CC(O)(C(F)(F)F)C2=O
InChIInChI=1S/C14H15F3O3/c1-12(2)7-13(19,14(15,16)17)11(18)9-5-4-8(20-3)6-10(9)12/h4-6,19H,7H2,1-3H3
InChIKeyVFKHFOYUOWNUGT-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.85
Rot. Bonds1

About 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one

2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one (PubChem CID 11955883) has the molecular formula C14H15F3O3 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one.

Molecular Properties

Compound Name2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one
PubChem CID11955883
Molecular FormulaC14H15F3O3
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Name2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one
SMILESCOc1ccc2c(c1)C(C)(C)CC(O)(C(F)(F)F)C2=O
InChIInChI=1S/C14H15F3O3/c1-12(2)7-13(19,14(15,16)17)11(18)9-5-4-8(20-3)6-10(9)12/h4-6,19H,7H2,1-3H3
InChIKeyVFKHFOYUOWNUGT-UHFFFAOYSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one?
The IUPAC name of 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one (CID 11955883) is 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one.
What is the SMILES notation for 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one?
The canonical SMILES for 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one is COc1ccc2c(c1)C(C)(C)CC(O)(C(F)(F)F)C2=O.
What is the InChIKey of 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one?
The InChIKey is VFKHFOYUOWNUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-12(2)7-13(19,14(15,16)17)11(18)9-5-4-8(20-3)6-10(9)12/h4-6,19H,7H2,1-3H3.
What are the key properties of 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one?
2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one has a molecular weight of 288.26 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-3H-naphthalen-1-one is sourced from PubChem (CID 11955883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).