2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid

C9H5BrF3NO5 — CID 171000450

IUPAC2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(Br)ccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H5BrF3NO5/c10-3-1-2-4(14(18)19)6(9(11,12)13)5(3)7(15)8(16)17/h1-2,7,15H,(H,16,17)
InChIKeyANZDHGHHVGNAJX-UHFFFAOYSA-N
MW344.04 g/mol
LogP2.49
Rot. Bonds3

About 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid

2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 171000450) has the molecular formula C9H5BrF3NO5 and a molecular weight of 344.04 g/mol. Its IUPAC name is 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
PubChem CID171000450
Molecular FormulaC9H5BrF3NO5
Molecular Weight344.04 g/mol
Exact Mass342.93
IUPAC Name2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(Br)ccc([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C9H5BrF3NO5/c10-3-1-2-4(14(18)19)6(9(11,12)13)5(3)7(15)8(16)17/h1-2,7,15H,(H,16,17)
InChIKeyANZDHGHHVGNAJX-UHFFFAOYSA-N
XLogP2.49
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.04
LogP ≤ 52.49
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-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid
CID 119002692
2-[3-bromo-2,6-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118995986
2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171003276
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002540
2-(4-bromo-2-fluoro-6-nitrophenyl)-2-hydroxyacetic acid
CID 118821996
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
CID 171002761
2-[3-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131307202
2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 170996317
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 118813949

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid (CID 171000450) is 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1c(Br)ccc([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is ANZDHGHHVGNAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO5/c10-3-1-2-4(14(18)19)6(9(11,12)13)5(3)7(15)8(16)17/h1-2,7,15H,(H,16,17).
What are the key properties of 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid?
2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 344.04 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 171000450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).