2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid

C6H6BF3O6 — CID 57317427

IUPAC2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid
SMILESO=C(O)C(F)B(C(F)C(=O)O)C(F)C(=O)O
InChIInChI=1S/C6H6BF3O6/c8-1(4(11)12)7(2(9)5(13)14)3(10)6(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyXZLFRJREHUYPAW-UHFFFAOYSA-N
MW241.91 g/mol
LogP-0.63
Rot. Bonds6

About 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid

2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid (PubChem CID 57317427) has the molecular formula C6H6BF3O6 and a molecular weight of 241.91 g/mol. Its IUPAC name is 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid.

Molecular Properties

Compound Name2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid
PubChem CID57317427
Molecular FormulaC6H6BF3O6
Molecular Weight241.91 g/mol
Exact Mass242.02
IUPAC Name2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid
SMILESO=C(O)C(F)B(C(F)C(=O)O)C(F)C(=O)O
InChIInChI=1S/C6H6BF3O6/c8-1(4(11)12)7(2(9)5(13)14)3(10)6(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
InChIKeyXZLFRJREHUYPAW-UHFFFAOYSA-N
XLogP-0.63
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.91
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoroacetic acid;gallane
CID 173230413
copper;2,2-difluoroacetic acid
CID 88507984
2-(18F)fluoro-3-hydroxypropanoic acid
CID 151917009
lithium;2,2-difluoroacetic acid;dihydrogen borate
CID 175921044
CID 123173257
CID 123173257
trilithium;2,2-difluoroacetic acid;oxalic acid;borate
CID 174747516
alumane;2-fluoropropanoic acid
CID 173229818
carbonic acid;fluoroform;indigane
CID 174753992
2-[bis(1-carboxyethyl)boranyl]propanoic acid
CID 57185907
acetic acid;fluoroform
CID 87238268
(2S)-3-fluoro-2-methylbutanoic acid
CID 163728037
cesium;potassium;2-chloro-2-fluoroacetic acid;hydride
CID 175155276

Frequently Asked Questions

What is the IUPAC name of 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid?
The IUPAC name of 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid (CID 57317427) is 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid.
What is the SMILES notation for 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid?
The canonical SMILES for 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid is O=C(O)C(F)B(C(F)C(=O)O)C(F)C(=O)O.
What is the InChIKey of 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid?
The InChIKey is XZLFRJREHUYPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BF3O6/c8-1(4(11)12)7(2(9)5(13)14)3(10)6(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid?
2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid has a molecular weight of 241.91 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[carboxy(fluoro)methyl]boranyl-2-fluoroacetic acid is sourced from PubChem (CID 57317427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).