1,1-difluorohexylphosphonic acid

C6H13F2O3P — CID 87256620

IUPAC1,1-difluorohexylphosphonic acid
SMILESCCCCCC(F)(F)P(=O)(O)O
InChIInChI=1S/C6H13F2O3P/c1-2-3-4-5-6(7,8)12(9,10)11/h2-5H2,1H3,(H2,9,10,11)
InChIKeyKAYLOCWJOCWRAU-UHFFFAOYSA-N
MW202.14 g/mol
LogP2.34
Rot. Bonds5

About 1,1-difluorohexylphosphonic acid

1,1-difluorohexylphosphonic acid (PubChem CID 87256620) has the molecular formula C6H13F2O3P and a molecular weight of 202.14 g/mol. Its IUPAC name is 1,1-difluorohexylphosphonic acid.

Molecular Properties

Compound Name1,1-difluorohexylphosphonic acid
PubChem CID87256620
Molecular FormulaC6H13F2O3P
Molecular Weight202.14 g/mol
Exact Mass202.06
IUPAC Name1,1-difluorohexylphosphonic acid
SMILESCCCCCC(F)(F)P(=O)(O)O
InChIInChI=1S/C6H13F2O3P/c1-2-3-4-5-6(7,8)12(9,10)11/h2-5H2,1H3,(H2,9,10,11)
InChIKeyKAYLOCWJOCWRAU-UHFFFAOYSA-N
XLogP2.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.14
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluorohexyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 87990590
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
2-phosphonononan-2-ylphosphonic acid
CID 141214497
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
3-ethylicosan-3-ylphosphonic acid
CID 146503819
3-ethyldecan-3-ylphosphonic acid
CID 20522343
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
fluorophosphonic acid;hexane;hydrobromide
CID 175894647
dodecane;phosphoric acid
CID 88801558

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorohexylphosphonic acid?
The IUPAC name of 1,1-difluorohexylphosphonic acid (CID 87256620) is 1,1-difluorohexylphosphonic acid.
What is the SMILES notation for 1,1-difluorohexylphosphonic acid?
The canonical SMILES for 1,1-difluorohexylphosphonic acid is CCCCCC(F)(F)P(=O)(O)O.
What is the InChIKey of 1,1-difluorohexylphosphonic acid?
The InChIKey is KAYLOCWJOCWRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2O3P/c1-2-3-4-5-6(7,8)12(9,10)11/h2-5H2,1H3,(H2,9,10,11).
What are the key properties of 1,1-difluorohexylphosphonic acid?
1,1-difluorohexylphosphonic acid has a molecular weight of 202.14 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorohexylphosphonic acid is sourced from PubChem (CID 87256620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).