[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid

C8H13F6O3P — CID 87156096

IUPAC[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid
SMILESCCCC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C8H13F6O3P/c1-2-3-6(18(15,16)17,4-7(9,10)11)5-8(12,13)14/h2-5H2,1H3,(H2,15,16,17)
InChIKeyVBBKLDLLOYRHPX-UHFFFAOYSA-N
MW302.15 g/mol
LogP3.61
Rot. Bonds5

About [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid

[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid (PubChem CID 87156096) has the molecular formula C8H13F6O3P and a molecular weight of 302.15 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid
PubChem CID87156096
Molecular FormulaC8H13F6O3P
Molecular Weight302.15 g/mol
Exact Mass302.05
IUPAC Name[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid
SMILESCCCC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O
InChIInChI=1S/C8H13F6O3P/c1-2-3-6(18(15,16)17,4-7(9,10)11)5-8(12,13)14/h2-5H2,1H3,(H2,15,16,17)
InChIKeyVBBKLDLLOYRHPX-UHFFFAOYSA-N
XLogP3.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 53.61
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 [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid?
The IUPAC name of [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid (CID 87156096) is [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid.
What is the SMILES notation for [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid?
The canonical SMILES for [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid is CCCC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O.
What is the InChIKey of [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid?
The InChIKey is VBBKLDLLOYRHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F6O3P/c1-2-3-6(18(15,16)17,4-7(9,10)11)5-8(12,13)14/h2-5H2,1H3,(H2,15,16,17).
What are the key properties of [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid?
[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid has a molecular weight of 302.15 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid is sourced from PubChem (CID 87156096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).