2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid

C9H6F3NO6 — CID 134656054

IUPAC2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(O)c1ccc([N+](=O)[O-])c(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3NO6/c10-9(11,12)19-6-3-4(7(14)8(15)16)1-2-5(6)13(17)18/h1-3,7,14H,(H,15,16)
InChIKeyISKYCURVQRQDAU-UHFFFAOYSA-N
MW281.14 g/mol
LogP1.61
Rot. Bonds4

About 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid

2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 134656054) has the molecular formula C9H6F3NO6 and a molecular weight of 281.14 g/mol. Its IUPAC name is 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID134656054
Molecular FormulaC9H6F3NO6
Molecular Weight281.14 g/mol
Exact Mass281.01
IUPAC Name2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
SMILESO=C(O)C(O)c1ccc([N+](=O)[O-])c(OC(F)(F)F)c1
InChIInChI=1S/C9H6F3NO6/c10-9(11,12)19-6-3-4(7(14)8(15)16)1-2-5(6)13(17)18/h1-3,7,14H,(H,15,16)
InChIKeyISKYCURVQRQDAU-UHFFFAOYSA-N
XLogP1.61
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170997689
2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid
CID 170999310
(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
2-hydroxy-2-[2-nitro-4-(trifluoromethoxy)phenyl]acetic acid
CID 134656084
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794
2-hydroxy-2-[3-(2-oxopropyl)-4-(trifluoromethoxy)phenyl]acetic acid
CID 134658013
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
2-hydroxy-2-(3-nitro-4-trimethylsilyloxyphenyl)acetic acid
CID 167740793
2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657995
2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]-2-hydroxyacetic acid
CID 167720163

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid (CID 134656054) is 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid is O=C(O)C(O)c1ccc([N+](=O)[O-])c(OC(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is ISKYCURVQRQDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO6/c10-9(11,12)19-6-3-4(7(14)8(15)16)1-2-5(6)13(17)18/h1-3,7,14H,(H,15,16).
What are the key properties of 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid?
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 281.14 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 134656054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).