(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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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).