2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone

C16H16F3N2O4P — CID 89290625

IUPAC2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
SMILESCOP(=O)(CC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C16H16F3N2O4P/c1-24-26(23,25-2)10-14(22)13-7-4-8-20-15(13)21-12-6-3-5-11(9-12)16(17,18)19/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyPRUXHCMQAXTGBB-UHFFFAOYSA-N
MW388.28 g/mol
LogP4.51
Rot. Bonds7

About 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone

2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone (PubChem CID 89290625) has the molecular formula C16H16F3N2O4P and a molecular weight of 388.28 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
PubChem CID89290625
Molecular FormulaC16H16F3N2O4P
Molecular Weight388.28 g/mol
Exact Mass388.08
IUPAC Name2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
SMILESCOP(=O)(CC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)OC
InChIInChI=1S/C16H16F3N2O4P/c1-24-26(23,25-2)10-14(22)13-7-4-8-20-15(13)21-12-6-3-5-11(9-12)16(17,18)19/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyPRUXHCMQAXTGBB-UHFFFAOYSA-N
XLogP4.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12669147
2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12673423
[2-(ethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2365493
[2-(tert-butylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2363934
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 1263788
N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 55932397
N-ethyl-N-(2-hydroxyethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 78796215
(4-ethoxypiperidin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 55976721
N'-(1H-pyrrole-2-carbonyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide
CID 78813930
N'-(oxolane-2-carbonyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide
CID 86985917
[2-(4-acetylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373171
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone;hydrochloride
CID 119543139

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone?
The IUPAC name of 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone (CID 89290625) is 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone.
What is the SMILES notation for 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone?
The canonical SMILES for 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone is COP(=O)(CC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)OC.
What is the InChIKey of 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone?
The InChIKey is PRUXHCMQAXTGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N2O4P/c1-24-26(23,25-2)10-14(22)13-7-4-8-20-15(13)21-12-6-3-5-11(9-12)16(17,18)19/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone?
2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone has a molecular weight of 388.28 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone is sourced from PubChem (CID 89290625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).