(4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid

C8H15F2O3P — CID 87843365

IUPAC(4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid
SMILESCCC(=CCC(F)(F)P(=O)(O)O)CC
InChIInChI=1S/C8H15F2O3P/c1-3-7(4-2)5-6-8(9,10)14(11,12)13/h5H,3-4,6H2,1-2H3,(H2,11,12,13)
InChIKeyLSLLKPHCZRKDSQ-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.89
Rot. Bonds5

About (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid

(4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid (PubChem CID 87843365) has the molecular formula C8H15F2O3P and a molecular weight of 228.17 g/mol. Its IUPAC name is (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid.

Molecular Properties

Compound Name(4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid
PubChem CID87843365
Molecular FormulaC8H15F2O3P
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name(4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid
SMILESCCC(=CCC(F)(F)P(=O)(O)O)CC
InChIInChI=1S/C8H15F2O3P/c1-3-7(4-2)5-6-8(9,10)14(11,12)13/h5H,3-4,6H2,1-2H3,(H2,11,12,13)
InChIKeyLSLLKPHCZRKDSQ-UHFFFAOYSA-N
XLogP2.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluorohexylphosphonic acid
CID 87256620
1,1-difluoroethylphosphonic acid
CID 23183684
[[[difluoro(phosphono)methyl]-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 102047871
ethyl(4,4,4-trifluorobut-1-enyl)phosphinic acid
CID 154509979
1,1,1-trifluorohex-3-en-3-ylphosphonic acid
CID 123754543
2-(3-ethylpent-2-enyl)-2-(2-methylprop-2-enyl)propanedioic acid
CID 87754974
phosphoric acid;propanamide
CID 175475634
3-ethylpent-2-en-1-amine
CID 63969670
methyl(4,4,4-trifluorobut-1-enyl)phosphinic acid
CID 154509976
5-(3,3,3-trifluoropropylidene)nonane
CID 14400285
2,2-difluoro-3-oxopentanoate
CID 154067927
[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid
CID 87156096

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid?
The IUPAC name of (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid (CID 87843365) is (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid.
What is the SMILES notation for (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid?
The canonical SMILES for (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid is CCC(=CCC(F)(F)P(=O)(O)O)CC.
What is the InChIKey of (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid?
The InChIKey is LSLLKPHCZRKDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2O3P/c1-3-7(4-2)5-6-8(9,10)14(11,12)13/h5H,3-4,6H2,1-2H3,(H2,11,12,13).
What are the key properties of (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid?
(4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid has a molecular weight of 228.17 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,1-difluorohex-3-enyl)phosphonic acid is sourced from PubChem (CID 87843365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).