[2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid

C10H13F8O3P — CID 87155869

IUPAC[2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid
SMILESO=P(O)(O)C1(CC(F)(F)F)CCCCC1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F8O3P/c11-8(12,13)5-7(22(19,20)21)4-2-1-3-6(7)9(14,15)10(16,17)18/h6H,1-5H2,(H2,19,20,21)
InChIKeyOBBIUPSPGFRWRM-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.24
Rot. Bonds3

About [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid

[2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid (PubChem CID 87155869) has the molecular formula C10H13F8O3P and a molecular weight of 364.17 g/mol. Its IUPAC name is [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid.

Molecular Properties

Compound Name[2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid
PubChem CID87155869
Molecular FormulaC10H13F8O3P
Molecular Weight364.17 g/mol
Exact Mass364.05
IUPAC Name[2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid
SMILESO=P(O)(O)C1(CC(F)(F)F)CCCCC1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F8O3P/c11-8(12,13)5-7(22(19,20)21)4-2-1-3-6(7)9(14,15)10(16,17)18/h6H,1-5H2,(H2,19,20,21)
InChIKeyOBBIUPSPGFRWRM-UHFFFAOYSA-N
XLogP4.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.24
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 [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid?
The IUPAC name of [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid (CID 87155869) is [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid.
What is the SMILES notation for [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid?
The canonical SMILES for [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid is O=P(O)(O)C1(CC(F)(F)F)CCCCC1C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid?
The InChIKey is OBBIUPSPGFRWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F8O3P/c11-8(12,13)5-7(22(19,20)21)4-2-1-3-6(7)9(14,15)10(16,17)18/h6H,1-5H2,(H2,19,20,21).
What are the key properties of [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid?
[2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid has a molecular weight of 364.17 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)cyclohexyl]phosphonic acid is sourced from PubChem (CID 87155869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).