2-dimethylphosphoryl-2-fluorobutanoic acid

C6H12FO3P — CID 87462516

IUPAC2-dimethylphosphoryl-2-fluorobutanoic acid
SMILESCCC(F)(C(=O)O)P(C)(C)=O
InChIInChI=1S/C6H12FO3P/c1-4-6(7,5(8)9)11(2,3)10/h4H2,1-3H3,(H,8,9)
InChIKeyNQQXJTJTLCTRBI-UHFFFAOYSA-N
MW182.13 g/mol
LogP1.77
Rot. Bonds3

About 2-dimethylphosphoryl-2-fluorobutanoic acid

2-dimethylphosphoryl-2-fluorobutanoic acid (PubChem CID 87462516) has the molecular formula C6H12FO3P and a molecular weight of 182.13 g/mol. Its IUPAC name is 2-dimethylphosphoryl-2-fluorobutanoic acid.

Molecular Properties

Compound Name2-dimethylphosphoryl-2-fluorobutanoic acid
PubChem CID87462516
Molecular FormulaC6H12FO3P
Molecular Weight182.13 g/mol
Exact Mass182.05
IUPAC Name2-dimethylphosphoryl-2-fluorobutanoic acid
SMILESCCC(F)(C(=O)O)P(C)(C)=O
InChIInChI=1S/C6H12FO3P/c1-4-6(7,5(8)9)11(2,3)10/h4H2,1-3H3,(H,8,9)
InChIKeyNQQXJTJTLCTRBI-UHFFFAOYSA-N
XLogP1.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dimethylphosphoryl-2-fluorobutanoic acid?
The IUPAC name of 2-dimethylphosphoryl-2-fluorobutanoic acid (CID 87462516) is 2-dimethylphosphoryl-2-fluorobutanoic acid.
What is the SMILES notation for 2-dimethylphosphoryl-2-fluorobutanoic acid?
The canonical SMILES for 2-dimethylphosphoryl-2-fluorobutanoic acid is CCC(F)(C(=O)O)P(C)(C)=O.
What is the InChIKey of 2-dimethylphosphoryl-2-fluorobutanoic acid?
The InChIKey is NQQXJTJTLCTRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FO3P/c1-4-6(7,5(8)9)11(2,3)10/h4H2,1-3H3,(H,8,9).
What are the key properties of 2-dimethylphosphoryl-2-fluorobutanoic acid?
2-dimethylphosphoryl-2-fluorobutanoic acid has a molecular weight of 182.13 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylphosphoryl-2-fluorobutanoic acid is sourced from PubChem (CID 87462516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).