(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid

C7H11F6O3P — CID 150136088

IUPAC(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid
SMILESCC(C)(C(F)(F)C(F)CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C7H11F6O3P/c1-5(2,17(14,15)16)7(12,13)4(8)3-6(9,10)11/h4H,3H2,1-2H3,(H2,14,15,16)
InChIKeyFCGVRCKKNLHXLS-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.87
Rot. Bonds4

About (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid

(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid (PubChem CID 150136088) has the molecular formula C7H11F6O3P and a molecular weight of 288.12 g/mol. Its IUPAC name is (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid
PubChem CID150136088
Molecular FormulaC7H11F6O3P
Molecular Weight288.12 g/mol
Exact Mass288.04
IUPAC Name(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid
SMILESCC(C)(C(F)(F)C(F)CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C7H11F6O3P/c1-5(2,17(14,15)16)7(12,13)4(8)3-6(9,10)11/h4H,3H2,1-2H3,(H2,14,15,16)
InChIKeyFCGVRCKKNLHXLS-UHFFFAOYSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid?
The IUPAC name of (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid (CID 150136088) is (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid.
What is the SMILES notation for (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid?
The canonical SMILES for (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid is CC(C)(C(F)(F)C(F)CC(F)(F)F)P(=O)(O)O.
What is the InChIKey of (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid?
The InChIKey is FCGVRCKKNLHXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F6O3P/c1-5(2,17(14,15)16)7(12,13)4(8)3-6(9,10)11/h4H,3H2,1-2H3,(H2,14,15,16).
What are the key properties of (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid?
(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid has a molecular weight of 288.12 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid is sourced from PubChem (CID 150136088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).