ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid

C16H24F3O3P — CID 72696537

IUPACethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid
SMILESCCCC(CCC)(c1ccc(C(F)(F)F)cc1)P(=O)(O)OCC
InChIInChI=1S/C16H24F3O3P/c1-4-11-15(12-5-2,23(20,21)22-6-3)13-7-9-14(10-8-13)16(17,18)19/h7-10H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeyROFLOLXPPAXKBS-UHFFFAOYSA-N
MW352.33 g/mol
LogP5.72
Rot. Bonds8

About ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid

ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid (PubChem CID 72696537) has the molecular formula C16H24F3O3P and a molecular weight of 352.33 g/mol. Its IUPAC name is ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid
PubChem CID72696537
Molecular FormulaC16H24F3O3P
Molecular Weight352.33 g/mol
Exact Mass352.14
IUPAC Nameethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid
SMILESCCCC(CCC)(c1ccc(C(F)(F)F)cc1)P(=O)(O)OCC
InChIInChI=1S/C16H24F3O3P/c1-4-11-15(12-5-2,23(20,21)22-6-3)13-7-9-14(10-8-13)16(17,18)19/h7-10H,4-6,11-12H2,1-3H3,(H,20,21)
InChIKeyROFLOLXPPAXKBS-UHFFFAOYSA-N
XLogP5.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.33
LogP ≤ 55.72
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 ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid?
The IUPAC name of ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid (CID 72696537) is ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid.
What is the SMILES notation for ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid?
The canonical SMILES for ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid is CCCC(CCC)(c1ccc(C(F)(F)F)cc1)P(=O)(O)OCC.
What is the InChIKey of ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid?
The InChIKey is ROFLOLXPPAXKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3O3P/c1-4-11-15(12-5-2,23(20,21)22-6-3)13-7-9-14(10-8-13)16(17,18)19/h7-10H,4-6,11-12H2,1-3H3,(H,20,21).
What are the key properties of ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid?
ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid has a molecular weight of 352.33 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]phosphinic acid is sourced from PubChem (CID 72696537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).