2-[bis(trifluoromethyl)phosphoryl]butanoic acid

C6H7F6O3P — CID 87462171

IUPAC2-[bis(trifluoromethyl)phosphoryl]butanoic acid
SMILESCCC(C(=O)O)P(=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6O3P/c1-2-3(4(13)14)16(15,5(7,8)9)6(10,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeyBDZNSTQRDLGWJJ-UHFFFAOYSA-N
MW272.08 g/mol
LogP3.25
Rot. Bonds3

About 2-[bis(trifluoromethyl)phosphoryl]butanoic acid

2-[bis(trifluoromethyl)phosphoryl]butanoic acid (PubChem CID 87462171) has the molecular formula C6H7F6O3P and a molecular weight of 272.08 g/mol. Its IUPAC name is 2-[bis(trifluoromethyl)phosphoryl]butanoic acid.

Molecular Properties

Compound Name2-[bis(trifluoromethyl)phosphoryl]butanoic acid
PubChem CID87462171
Molecular FormulaC6H7F6O3P
Molecular Weight272.08 g/mol
Exact Mass272.00
IUPAC Name2-[bis(trifluoromethyl)phosphoryl]butanoic acid
SMILESCCC(C(=O)O)P(=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6O3P/c1-2-3(4(13)14)16(15,5(7,8)9)6(10,11)12/h3H,2H2,1H3,(H,13,14)
InChIKeyBDZNSTQRDLGWJJ-UHFFFAOYSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 53.25
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(trifluoromethyl)phosphoryl]butanoic acid?
The IUPAC name of 2-[bis(trifluoromethyl)phosphoryl]butanoic acid (CID 87462171) is 2-[bis(trifluoromethyl)phosphoryl]butanoic acid.
What is the SMILES notation for 2-[bis(trifluoromethyl)phosphoryl]butanoic acid?
The canonical SMILES for 2-[bis(trifluoromethyl)phosphoryl]butanoic acid is CCC(C(=O)O)P(=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[bis(trifluoromethyl)phosphoryl]butanoic acid?
The InChIKey is BDZNSTQRDLGWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6O3P/c1-2-3(4(13)14)16(15,5(7,8)9)6(10,11)12/h3H,2H2,1H3,(H,13,14).
What are the key properties of 2-[bis(trifluoromethyl)phosphoryl]butanoic acid?
2-[bis(trifluoromethyl)phosphoryl]butanoic acid has a molecular weight of 272.08 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(trifluoromethyl)phosphoryl]butanoic acid is sourced from PubChem (CID 87462171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).