6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C13H15F3O2 — CID 176914894

IUPAC6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOC1=CC=C2C(=O)C(CC(F)(F)F)CCC2C1
InChIInChI=1S/C13H15F3O2/c1-18-10-4-5-11-8(6-10)2-3-9(12(11)17)7-13(14,15)16/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyJJECJEOGWWJBIN-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.39
Rot. Bonds2

About 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 176914894) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID176914894
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCOC1=CC=C2C(=O)C(CC(F)(F)F)CCC2C1
InChIInChI=1S/C13H15F3O2/c1-18-10-4-5-11-8(6-10)2-3-9(12(11)17)7-13(14,15)16/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyJJECJEOGWWJBIN-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4a,5,6-Tetrahydro-7-methoxy-2(3H)-naphthalenone
CID 12229722
6-(difluoromethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 118609110
6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 140973775
7-methoxy-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-one
CID 13905843
6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 70000980
(4-Ethoxycyclohexa-1,3-dien-1-yl)-(4-ethylcyclohexyl)methanone
CID 143286509
6-[(2-methylpropan-2-yl)oxy]-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 150177860
6-Methoxy-2,2,7-trimethyl-3,4,4a,5-tetrahydronaphthalen-1-one
CID 176893165
6-methoxy-7-methyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 176893172
7-bromo-6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 176906372
6-methoxy-3-methyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 176914909
7-methoxy-5-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CID 10943323

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 176914894) is 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is COC1=CC=C2C(=O)C(CC(F)(F)F)CCC2C1.
What is the InChIKey of 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is JJECJEOGWWJBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-18-10-4-5-11-8(6-10)2-3-9(12(11)17)7-13(14,15)16/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 260.25 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(2,2,2-trifluoroethyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 176914894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).