(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid

C8H16F3O3P — CID 135236404

IUPAC(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid
SMILESCCC(CCCP(=O)(O)O)CC(F)(F)F
InChIInChI=1S/C8H16F3O3P/c1-2-7(6-8(9,10)11)4-3-5-15(12,13)14/h7H,2-6H2,1H3,(H2,12,13,14)
InChIKeyOLJNMNULQLWHKF-UHFFFAOYSA-N
MW248.18 g/mol
LogP2.92
Rot. Bonds6

About (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid

(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid (PubChem CID 135236404) has the molecular formula C8H16F3O3P and a molecular weight of 248.18 g/mol. Its IUPAC name is (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid.

Molecular Properties

Compound Name(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid
PubChem CID135236404
Molecular FormulaC8H16F3O3P
Molecular Weight248.18 g/mol
Exact Mass248.08
IUPAC Name(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid
SMILESCCC(CCCP(=O)(O)O)CC(F)(F)F
InChIInChI=1S/C8H16F3O3P/c1-2-7(6-8(9,10)11)4-3-5-15(12,13)14/h7H,2-6H2,1H3,(H2,12,13,14)
InChIKeyOLJNMNULQLWHKF-UHFFFAOYSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tris(tributyl-(4-ethyl-6,6,6-trifluorohexyl)azanium);phosphate
CID 178182530
2-ethylhexylphosphonic acid;hexadecylphosphonic acid
CID 88748715
[6,6-dimethyl-5-oxo-4-(trifluoromethyl)heptyl]phosphonic acid
CID 153445197
decylphosphonic acid;2-ethylhexylphosphonic acid
CID 175591377
(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid
CID 160702967
[8,8,8-trifluoro-6-(2,2,2-trifluoroethyl)octyl] dihydrogen phosphate
CID 153322597
1,1,1,5,5,5-hexafluoropentan-3-ylphosphonic acid
CID 22270252
8,8,8-trifluorooctylphosphonic acid
CID 152742965
(5-hydroxy-8-phosphonooctan-3-yl)phosphonic acid
CID 54204000
4-chlorooctylphosphonic acid
CID 87857502
(5-butan-2-yl-6-methyloctyl)phosphonic acid
CID 174825181
[6-ethyl-7,7-dimethyl-4-(2-methylbutan-2-yl)octyl]phosphonic acid
CID 176908190

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid?
The IUPAC name of (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid (CID 135236404) is (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid.
What is the SMILES notation for (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid?
The canonical SMILES for (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid is CCC(CCCP(=O)(O)O)CC(F)(F)F.
What is the InChIKey of (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid?
The InChIKey is OLJNMNULQLWHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3O3P/c1-2-7(6-8(9,10)11)4-3-5-15(12,13)14/h7H,2-6H2,1H3,(H2,12,13,14).
What are the key properties of (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid?
(4-ethyl-6,6,6-trifluorohexyl)phosphonic acid has a molecular weight of 248.18 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-6,6,6-trifluorohexyl)phosphonic acid is sourced from PubChem (CID 135236404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).