2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid

C10H5F6NO5 — CID 119002692

IUPAC2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(O)c1c([N+](=O)[O-])ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5F6NO5/c11-9(12,13)3-1-2-4(17(21)22)5(7(18)8(19)20)6(3)10(14,15)16/h1-2,7,18H,(H,19,20)
InChIKeyYIHUHPMTGOKPMQ-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.75
Rot. Bonds3

About 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid

2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid (PubChem CID 119002692) has the molecular formula C10H5F6NO5 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid
PubChem CID119002692
Molecular FormulaC10H5F6NO5
Molecular Weight333.14 g/mol
Exact Mass333.01
IUPAC Name2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)C(O)c1c([N+](=O)[O-])ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H5F6NO5/c11-9(12,13)3-1-2-4(17(21)22)5(7(18)8(19)20)6(3)10(14,15)16/h1-2,7,18H,(H,19,20)
InChIKeyYIHUHPMTGOKPMQ-UHFFFAOYSA-N
XLogP2.75
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.75
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-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 171000450
2-[6-chloro-2,3-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134655874
2-[6-ethyl-2,3-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118997873
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
2-[3-bromo-2,6-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118995986
2-hydroxy-2-[2-nitro-3-(trifluoromethyl)phenyl]acetic acid
CID 131870521
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
2-[6-amino-2-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134658062
2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 118813949
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid (CID 119002692) is 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid is O=C(O)C(O)c1c([N+](=O)[O-])ccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid?
The InChIKey is YIHUHPMTGOKPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6NO5/c11-9(12,13)3-1-2-4(17(21)22)5(7(18)8(19)20)6(3)10(14,15)16/h1-2,7,18H,(H,19,20).
What are the key properties of 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid?
2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid has a molecular weight of 333.14 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[6-nitro-2,3-bis(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 119002692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).