3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one

C14H16F3N2O4P — CID 135891668

IUPAC3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one
SMILESCCOP(=O)(OCC)[C@@H](N=C1C(=O)Nc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H16F3N2O4P/c1-3-22-24(21,23-4-2)13(14(15,16)17)19-11-9-7-5-6-8-10(9)18-12(11)20/h5-8,13H,3-4H2,1-2H3,(H,18,19,20)/t13-/m1/s1
InChIKeyJJWHCDKBXZINDL-CYBMUJFWSA-N
MW364.26 g/mol
LogP3.58
Rot. Bonds6

About 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one

3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one (PubChem CID 135891668) has the molecular formula C14H16F3N2O4P and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one.

Molecular Properties

Compound Name3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one
PubChem CID135891668
Molecular FormulaC14H16F3N2O4P
Molecular Weight364.26 g/mol
Exact Mass364.08
IUPAC Name3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one
SMILESCCOP(=O)(OCC)[C@@H](N=C1C(=O)Nc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H16F3N2O4P/c1-3-22-24(21,23-4-2)13(14(15,16)17)19-11-9-7-5-6-8-10(9)18-12(11)20/h5-8,13H,3-4H2,1-2H3,(H,18,19,20)/t13-/m1/s1
InChIKeyJJWHCDKBXZINDL-CYBMUJFWSA-N
XLogP3.58
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one?
The IUPAC name of 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one (CID 135891668) is 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one.
What is the SMILES notation for 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one?
The canonical SMILES for 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one is CCOP(=O)(OCC)[C@@H](N=C1C(=O)Nc2ccccc21)C(F)(F)F.
What is the InChIKey of 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one?
The InChIKey is JJWHCDKBXZINDL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16F3N2O4P/c1-3-22-24(21,23-4-2)13(14(15,16)17)19-11-9-7-5-6-8-10(9)18-12(11)20/h5-8,13H,3-4H2,1-2H3,(H,18,19,20)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one?
3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one has a molecular weight of 364.26 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-diethoxyphosphoryl-2,2,2-trifluoroethyl]imino-1H-indol-2-one is sourced from PubChem (CID 135891668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).