2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid

C8H11F6O3P — CID 87462822

IUPAC2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid
SMILESCCC(C(=O)O)P(=O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H11F6O3P/c1-2-5(6(15)16)18(17,3-7(9,10)11)4-8(12,13)14/h5H,2-4H2,1H3,(H,15,16)
InChIKeyRJWGOGXLFSIOGZ-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.34
Rot. Bonds5

About 2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid

2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid (PubChem CID 87462822) has the molecular formula C8H11F6O3P and a molecular weight of 300.14 g/mol. Its IUPAC name is 2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid.

Molecular Properties

Compound Name2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid
PubChem CID87462822
Molecular FormulaC8H11F6O3P
Molecular Weight300.14 g/mol
Exact Mass300.04
IUPAC Name2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid
SMILESCCC(C(=O)O)P(=O)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H11F6O3P/c1-2-5(6(15)16)18(17,3-7(9,10)11)4-8(12,13)14/h5H,2-4H2,1H3,(H,15,16)
InChIKeyRJWGOGXLFSIOGZ-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.34
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-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid?
The IUPAC name of 2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid (CID 87462822) is 2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid.
What is the SMILES notation for 2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid?
The canonical SMILES for 2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid is CCC(C(=O)O)P(=O)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid?
The InChIKey is RJWGOGXLFSIOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6O3P/c1-2-5(6(15)16)18(17,3-7(9,10)11)4-8(12,13)14/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid?
2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid has a molecular weight of 300.14 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,2,2-trifluoroethyl)phosphoryl]butanoic acid is sourced from PubChem (CID 87462822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).