2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid

C9H6F3NO5 — CID 131870521

IUPAC2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(O)c1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO5/c10-9(11,12)5-3-1-2-4(6(5)13(17)18)7(14)8(15)16/h1-3,7,14H,(H,15,16)
InChIKeyCFYABWHHZPWRRO-UHFFFAOYSA-N
MW265.14 g/mol
LogP1.73
Rot. Bonds3

About 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid

2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 131870521) has the molecular formula C9H6F3NO5 and a molecular weight of 265.14 g/mol. Its IUPAC name is 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid
PubChem CID131870521
Molecular FormulaC9H6F3NO5
Molecular Weight265.14 g/mol
Exact Mass265.02
IUPAC Name2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(O)c1cccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO5/c10-9(11,12)5-3-1-2-4(6(5)13(17)18)7(14)8(15)16/h1-3,7,14H,(H,15,16)
InChIKeyCFYABWHHZPWRRO-UHFFFAOYSA-N
XLogP1.73
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 131870239
(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 57032402
2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
CID 45117712
2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid
CID 119002692
2-nitro-3-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274332
1-tert-butyl-3-(difluoromethyl)-2-nitrobenzene
CID 69294606
2-[3-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131307202
2-(4-bromo-3-methyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 131370884
2-[2,3-dihydroxy-4-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117383098
ethyl 2-[2-nitro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 19990428
4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 68539752
2-[4,5-dihydroxy-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117383096

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid (CID 131870521) is 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid is O=C(O)C(O)c1cccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is CFYABWHHZPWRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO5/c10-9(11,12)5-3-1-2-4(6(5)13(17)18)7(14)8(15)16/h1-3,7,14H,(H,15,16).
What are the key properties of 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid?
2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 265.14 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 131870521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).