2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium

C10H13F3NO3P — CID 162536619

IUPAC2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium
SMILESCCOP(C)(=O)c1cc(C(F)(F)F)cc(C)[n+]1[O-]
InChIInChI=1S/C10H13F3NO3P/c1-4-17-18(3,16)9-6-8(10(11,12)13)5-7(2)14(9)15/h5-6H,4H2,1-3H3
InChIKeyQQCOHSNSJKNQTK-UHFFFAOYSA-N
MW283.19 g/mol
LogP2.22
Rot. Bonds3

About 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium

2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium (PubChem CID 162536619) has the molecular formula C10H13F3NO3P and a molecular weight of 283.19 g/mol. Its IUPAC name is 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium
PubChem CID162536619
Molecular FormulaC10H13F3NO3P
Molecular Weight283.19 g/mol
Exact Mass283.06
IUPAC Name2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium
SMILESCCOP(C)(=O)c1cc(C(F)(F)F)cc(C)[n+]1[O-]
InChIInChI=1S/C10H13F3NO3P/c1-4-17-18(3,16)9-6-8(10(11,12)13)5-7(2)14(9)15/h5-6H,4H2,1-3H3
InChIKeyQQCOHSNSJKNQTK-UHFFFAOYSA-N
XLogP2.22
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(diethoxyphosphoryl)-4-(trifluoromethyl)aniline
CID 101468435
2-[ethoxy(phenyl)phosphoryl]-6-methyl-4-nitro-1-oxidopyridin-1-ium
CID 118583166
1-[chloro(ethoxy)phosphoryl]-4-(trifluoromethyl)benzene
CID 21054122
2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
CID 166609883
2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
CID 166609975
1-(1-diethoxyphosphoryl-2-methylpropan-2-yl)-4-(trifluoromethyl)benzene
CID 171093081
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
CID 24946233
[3-fluoro-5-(trifluoromethyl)phenyl] 2-diethoxyphosphorylacetate
CID 118593406
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
(R)-diethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methanamine
CID 171192056

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium?
The IUPAC name of 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium (CID 162536619) is 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium.
What is the SMILES notation for 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium?
The canonical SMILES for 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium is CCOP(C)(=O)c1cc(C(F)(F)F)cc(C)[n+]1[O-].
What is the InChIKey of 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium?
The InChIKey is QQCOHSNSJKNQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3NO3P/c1-4-17-18(3,16)9-6-8(10(11,12)13)5-7(2)14(9)15/h5-6H,4H2,1-3H3.
What are the key properties of 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium?
2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium has a molecular weight of 283.19 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(methyl)phosphoryl]-6-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium is sourced from PubChem (CID 162536619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).