[1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid

C9H13F6O5P — CID 87798162

IUPAC[1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid
SMILESCCOC(=O)C(C)(C(CC(F)(F)F)C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C9H13F6O5P/c1-3-20-6(16)7(2,21(17,18)19)5(9(13,14)15)4-8(10,11)12/h5H,3-4H2,1-2H3,(H2,17,18,19)
InChIKeyVKGWDQIIYNPIPS-UHFFFAOYSA-N
MW346.16 g/mol
LogP2.62
Rot. Bonds5

About [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid

[1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid (PubChem CID 87798162) has the molecular formula C9H13F6O5P and a molecular weight of 346.16 g/mol. Its IUPAC name is [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid
PubChem CID87798162
Molecular FormulaC9H13F6O5P
Molecular Weight346.16 g/mol
Exact Mass346.04
IUPAC Name[1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid
SMILESCCOC(=O)C(C)(C(CC(F)(F)F)C(F)(F)F)P(=O)(O)O
InChIInChI=1S/C9H13F6O5P/c1-3-20-6(16)7(2,21(17,18)19)5(9(13,14)15)4-8(10,11)12/h5H,3-4H2,1-2H3,(H2,17,18,19)
InChIKeyVKGWDQIIYNPIPS-UHFFFAOYSA-N
XLogP2.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
CID 62398575
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 4,4,4-trifluoro-2-hydroxybutanoate
CID 19805842
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959
disodium;(1,4-diethoxy-2,3-dihydroxy-1,4-dioxo-3-phosphonobutan-2-yl)phosphonic acid;hydride
CID 175079860
(2-ethoxy-1,1-dimethoxy-2-oxoethyl)phosphonic acid
CID 87331725
ethyl 2-(aminomethyl)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoate
CID 106488875
(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
CID 88616081
ethyl 2-(aminomethyl)-4,4-difluoro-2-methylbutanoate
CID 106486941

Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid?
The IUPAC name of [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid (CID 87798162) is [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid.
What is the SMILES notation for [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid?
The canonical SMILES for [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid is CCOC(=O)C(C)(C(CC(F)(F)F)C(F)(F)F)P(=O)(O)O.
What is the InChIKey of [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid?
The InChIKey is VKGWDQIIYNPIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6O5P/c1-3-20-6(16)7(2,21(17,18)19)5(9(13,14)15)4-8(10,11)12/h5H,3-4H2,1-2H3,(H2,17,18,19).
What are the key properties of [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid?
[1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid has a molecular weight of 346.16 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-5,5,5-trifluoro-2-methyl-1-oxo-3-(trifluoromethyl)pentan-2-yl]phosphonic acid is sourced from PubChem (CID 87798162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).