1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid

C5H2F11O3P — CID 87154822

IUPAC1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid
SMILESO=P(O)(O)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F11O3P/c6-1(7,4(11,12)13)3(10,20(17,18)19)2(8,9)5(14,15)16/h(H2,17,18,19)
InChIKeyBFVHKXUMVWDRDS-UHFFFAOYSA-N
MW350.02 g/mol
LogP3.23
Rot. Bonds3

About 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid

1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid (PubChem CID 87154822) has the molecular formula C5H2F11O3P and a molecular weight of 350.02 g/mol. Its IUPAC name is 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid.

Molecular Properties

Compound Name1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid
PubChem CID87154822
Molecular FormulaC5H2F11O3P
Molecular Weight350.02 g/mol
Exact Mass349.96
IUPAC Name1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid
SMILESO=P(O)(O)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H2F11O3P/c6-1(7,4(11,12)13)3(10,20(17,18)19)2(8,9)5(14,15)16/h(H2,17,18,19)
InChIKeyBFVHKXUMVWDRDS-UHFFFAOYSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.02
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(1,1,2,2,2-pentafluoroethyl)hexyl]phosphonic acid
CID 87155338
1,1,1,2,2,2-hexafluoroethane;phosphoric acid
CID 159148142
dilithium;hydrogen phosphate;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 175326107
1,1,2,2,2-pentafluoroethylphosphonic acid dichloride
CID 53432341
[dibromo(fluoro)methyl]phosphonic acid
CID 143170448
1,1-difluoroethylphosphonic acid
CID 23183684
[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate
CID 87127911
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264
[[[difluoro(phosphono)methyl]-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 102047871
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098
1,1,2,2,3,3,4,4,4-nonafluorobutyl(1,2,2-trifluoroethenyl)phosphinic acid
CID 121284333
bromo(trifluoro)methane;phosphoric acid
CID 172736690

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid?
The IUPAC name of 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid (CID 87154822) is 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid.
What is the SMILES notation for 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid?
The canonical SMILES for 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid is O=P(O)(O)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid?
The InChIKey is BFVHKXUMVWDRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F11O3P/c6-1(7,4(11,12)13)3(10,20(17,18)19)2(8,9)5(14,15)16/h(H2,17,18,19).
What are the key properties of 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid?
1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid has a molecular weight of 350.02 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,4,4,5,5,5-undecafluoropentan-3-ylphosphonic acid is sourced from PubChem (CID 87154822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).