4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid

C5H8F3O5P — CID 87620822

IUPAC4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
SMILESCC(CC(=O)O)(C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C5H8F3O5P/c1-4(2-3(9)10,5(6,7)8)14(11,12)13/h2H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyRUQHVTAVRHUGBT-UHFFFAOYSA-N
MW236.08 g/mol
LogP0.96
Rot. Bonds3

About 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid

4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid (PubChem CID 87620822) has the molecular formula C5H8F3O5P and a molecular weight of 236.08 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
PubChem CID87620822
Molecular FormulaC5H8F3O5P
Molecular Weight236.08 g/mol
Exact Mass236.01
IUPAC Name4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
SMILESCC(CC(=O)O)(C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C5H8F3O5P/c1-4(2-3(9)10,5(6,7)8)14(11,12)13/h2H2,1H3,(H,9,10)(H2,11,12,13)
InChIKeyRUQHVTAVRHUGBT-UHFFFAOYSA-N
XLogP0.96
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid
CID 170638924
2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid
CID 21245624
1,1-difluoroethylphosphonic acid
CID 23183684
4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid
CID 105441958
4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
CID 139080677
3,3,5,5-tetrafluorohexanoic acid
CID 121308526
2-(diphosphonomethyl)-2-methylbutanedioic acid
CID 21245619
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3-(carboxymethylamino)-3,3-diphosphonopropanoic acid
CID 54364887
4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid
CID 13147761
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid (CID 87620822) is 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid is CC(CC(=O)O)(C(F)(F)F)P(=O)(O)O.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid?
The InChIKey is RUQHVTAVRHUGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3O5P/c1-4(2-3(9)10,5(6,7)8)14(11,12)13/h2H2,1H3,(H,9,10)(H2,11,12,13).
What are the key properties of 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid?
4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid has a molecular weight of 236.08 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid is sourced from PubChem (CID 87620822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).