2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid

C13H11F3O3 — CID 88600886

IUPAC2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid
SMILESCc1ccc2c(c1)C(=O)C(F)(CC(=O)O)C(F)C2F
InChIInChI=1S/C13H11F3O3/c1-6-2-3-7-8(4-6)12(19)13(16,5-9(17)18)11(15)10(7)14/h2-4,10-11H,5H2,1H3,(H,17,18)
InChIKeyDLVXRQUPMPPMHA-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.72
Rot. Bonds2

About 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid

2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid (PubChem CID 88600886) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid
PubChem CID88600886
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid
SMILESCc1ccc2c(c1)C(=O)C(F)(CC(=O)O)C(F)C2F
InChIInChI=1S/C13H11F3O3/c1-6-2-3-7-8(4-6)12(19)13(16,5-9(17)18)11(15)10(7)14/h2-4,10-11H,5H2,1H3,(H,17,18)
InChIKeyDLVXRQUPMPPMHA-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid?
The IUPAC name of 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid (CID 88600886) is 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid.
What is the SMILES notation for 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid?
The canonical SMILES for 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid is Cc1ccc2c(c1)C(=O)C(F)(CC(=O)O)C(F)C2F.
What is the InChIKey of 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid?
The InChIKey is DLVXRQUPMPPMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3/c1-6-2-3-7-8(4-6)12(19)13(16,5-9(17)18)11(15)10(7)14/h2-4,10-11H,5H2,1H3,(H,17,18).
What are the key properties of 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid?
2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid has a molecular weight of 272.22 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trifluoro-7-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)acetic acid is sourced from PubChem (CID 88600886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).