6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C13H13F3O2 — CID 140973775

IUPAC6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCC1=CC=C2C(=O)C(C(=O)C(F)(F)F)CCC2C1
InChIInChI=1S/C13H13F3O2/c1-7-2-4-9-8(6-7)3-5-10(11(9)17)12(18)13(14,15)16/h2,4,8,10H,3,5-6H2,1H3
InChIKeyAOGFYBHBPWGRTR-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.99
Rot. Bonds1

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

6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 140973775) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID140973775
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESCC1=CC=C2C(=O)C(C(=O)C(F)(F)F)CCC2C1
InChIInChI=1S/C13H13F3O2/c1-7-2-4-9-8(6-7)3-5-10(11(9)17)12(18)13(14,15)16/h2,4,8,10H,3,5-6H2,1H3
InChIKeyAOGFYBHBPWGRTR-UHFFFAOYSA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 140973775) is 6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is CC1=CC=C2C(=O)C(C(=O)C(F)(F)F)CCC2C1.
What is the InChIKey of 6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is AOGFYBHBPWGRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-7-2-4-9-8(6-7)3-5-10(11(9)17)12(18)13(14,15)16/h2,4,8,10H,3,5-6H2,1H3.
What are the key properties of 6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 258.24 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2,2,2-trifluoroacetyl)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 140973775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).