2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid

C13H10F3NO5 — CID 25100980

IUPAC2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid
SMILESO=CNC1(CC(=O)O)C(=O)c2cccc(C(F)(F)F)c2C1O
InChIInChI=1S/C13H10F3NO5/c14-13(15,16)7-3-1-2-6-9(7)11(22)12(10(6)21,17-5-18)4-8(19)20/h1-3,5,11,22H,4H2,(H,17,18)(H,19,20)
InChIKeyZCRQMTGBKCCKCC-UHFFFAOYSA-N
MW317.22 g/mol
LogP0.89
Rot. Bonds4

About 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid

2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid (PubChem CID 25100980) has the molecular formula C13H10F3NO5 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid
PubChem CID25100980
Molecular FormulaC13H10F3NO5
Molecular Weight317.22 g/mol
Exact Mass317.05
IUPAC Name2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid
SMILESO=CNC1(CC(=O)O)C(=O)c2cccc(C(F)(F)F)c2C1O
InChIInChI=1S/C13H10F3NO5/c14-13(15,16)7-3-1-2-6-9(7)11(22)12(10(6)21,17-5-18)4-8(19)20/h1-3,5,11,22H,4H2,(H,17,18)(H,19,20)
InChIKeyZCRQMTGBKCCKCC-UHFFFAOYSA-N
XLogP0.89
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 99770004
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
2-[3-[[2-(trifluoromethyl)phenyl]methylamino]azetidin-3-yl]acetic acid
CID 107142631
2-[6-oxo-3-[2-(trifluoromethyl)phenyl]-1H-pyridin-2-yl]acetic acid
CID 133091997
2-[6-oxo-5-[2-(trifluoromethyl)phenyl]-1H-pyridin-2-yl]acetic acid
CID 133091981
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]formamide
CID 143764399
2-[1-[2-(trifluoromethyl)anilino]cyclohexyl]acetic acid
CID 64702163
2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
CID 107142772
2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid
CID 117197272
4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 43579669

Frequently Asked Questions

What is the IUPAC name of 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid?
The IUPAC name of 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid (CID 25100980) is 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid?
The canonical SMILES for 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid is O=CNC1(CC(=O)O)C(=O)c2cccc(C(F)(F)F)c2C1O.
What is the InChIKey of 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid?
The InChIKey is ZCRQMTGBKCCKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO5/c14-13(15,16)7-3-1-2-6-9(7)11(22)12(10(6)21,17-5-18)4-8(19)20/h1-3,5,11,22H,4H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid?
2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid has a molecular weight of 317.22 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-formamido-1-hydroxy-3-oxo-7-(trifluoromethyl)-1H-inden-2-yl]acetic acid is sourced from PubChem (CID 25100980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).