2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid

C18H13F3O3 — CID 166398751

IUPAC2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(-c3ccccc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C18H13F3O3/c19-18(20,21)15-4-2-1-3-13(15)11-6-5-10-7-12(9-16(22)23)17(24)14(10)8-11/h1-6,8,12H,7,9H2,(H,22,23)
InChIKeyNKYJSAXCAZYSJY-UHFFFAOYSA-N
MW334.29 g/mol
LogP4.20
Rot. Bonds3

About 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid

2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid (PubChem CID 166398751) has the molecular formula C18H13F3O3 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid
PubChem CID166398751
Molecular FormulaC18H13F3O3
Molecular Weight334.29 g/mol
Exact Mass334.08
IUPAC Name2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(-c3ccccc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C18H13F3O3/c19-18(20,21)15-4-2-1-3-13(15)11-6-5-10-7-12(9-16(22)23)17(24)14(10)8-11/h1-6,8,12H,7,9H2,(H,22,23)
InChIKeyNKYJSAXCAZYSJY-UHFFFAOYSA-N
XLogP4.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid (CID 166398751) is 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid is O=C(O)CC1Cc2ccc(-c3ccccc3C(F)(F)F)cc2C1=O.
What is the InChIKey of 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid?
The InChIKey is NKYJSAXCAZYSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O3/c19-18(20,21)15-4-2-1-3-13(15)11-6-5-10-7-12(9-16(22)23)17(24)14(10)8-11/h1-6,8,12H,7,9H2,(H,22,23).
What are the key properties of 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid?
2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid has a molecular weight of 334.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 166398751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).