(3,3-difluoro-2-oxoheptyl)phosphonic acid

C7H13F2O4P — CID 19078530

IUPAC(3,3-difluoro-2-oxoheptyl)phosphonic acid
SMILESCCCCC(F)(F)C(=O)CP(=O)(O)O
InChIInChI=1S/C7H13F2O4P/c1-2-3-4-7(8,9)6(10)5-14(11,12)13/h2-5H2,1H3,(H2,11,12,13)
InChIKeyGLEQEMOYHRHTBG-UHFFFAOYSA-N
MW230.15 g/mol
LogP1.56
Rot. Bonds6

About (3,3-difluoro-2-oxoheptyl)phosphonic acid

(3,3-difluoro-2-oxoheptyl)phosphonic acid (PubChem CID 19078530) has the molecular formula C7H13F2O4P and a molecular weight of 230.15 g/mol. Its IUPAC name is (3,3-difluoro-2-oxoheptyl)phosphonic acid.

Molecular Properties

Compound Name(3,3-difluoro-2-oxoheptyl)phosphonic acid
PubChem CID19078530
Molecular FormulaC7H13F2O4P
Molecular Weight230.15 g/mol
Exact Mass230.05
IUPAC Name(3,3-difluoro-2-oxoheptyl)phosphonic acid
SMILESCCCCC(F)(F)C(=O)CP(=O)(O)O
InChIInChI=1S/C7H13F2O4P/c1-2-3-4-7(8,9)6(10)5-14(11,12)13/h2-5H2,1H3,(H2,11,12,13)
InChIKeyGLEQEMOYHRHTBG-UHFFFAOYSA-N
XLogP1.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 51.56
H-Bond Donors ≤ 52
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 (3,3-difluoro-2-oxoheptyl)phosphonic acid?
The IUPAC name of (3,3-difluoro-2-oxoheptyl)phosphonic acid (CID 19078530) is (3,3-difluoro-2-oxoheptyl)phosphonic acid.
What is the SMILES notation for (3,3-difluoro-2-oxoheptyl)phosphonic acid?
The canonical SMILES for (3,3-difluoro-2-oxoheptyl)phosphonic acid is CCCCC(F)(F)C(=O)CP(=O)(O)O.
What is the InChIKey of (3,3-difluoro-2-oxoheptyl)phosphonic acid?
The InChIKey is GLEQEMOYHRHTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2O4P/c1-2-3-4-7(8,9)6(10)5-14(11,12)13/h2-5H2,1H3,(H2,11,12,13).
What are the key properties of (3,3-difluoro-2-oxoheptyl)phosphonic acid?
(3,3-difluoro-2-oxoheptyl)phosphonic acid has a molecular weight of 230.15 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2-oxoheptyl)phosphonic acid is sourced from PubChem (CID 19078530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).