(3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one

C14H14Cl2F3N2O4P — CID 135592277

IUPAC(3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one
SMILESCCOP(=O)(OCC)C(/N=C1/C(=O)Nc2c(Cl)cc(Cl)cc21)C(F)(F)F
InChIInChI=1S/C14H14Cl2F3N2O4P/c1-3-24-26(23,25-4-2)13(14(17,18)19)21-11-8-5-7(15)6-9(16)10(8)20-12(11)22/h5-6,13H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyKFWKBABSJLXOPW-UHFFFAOYSA-N
MW433.15 g/mol
LogP4.89
Rot. Bonds6

About (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one

(3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one (PubChem CID 135592277) has the molecular formula C14H14Cl2F3N2O4P and a molecular weight of 433.15 g/mol. Its IUPAC name is (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one
PubChem CID135592277
Molecular FormulaC14H14Cl2F3N2O4P
Molecular Weight433.15 g/mol
Exact Mass432.00
IUPAC Name(3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one
SMILESCCOP(=O)(OCC)C(/N=C1/C(=O)Nc2c(Cl)cc(Cl)cc21)C(F)(F)F
InChIInChI=1S/C14H14Cl2F3N2O4P/c1-3-24-26(23,25-4-2)13(14(17,18)19)21-11-8-5-7(15)6-9(16)10(8)20-12(11)22/h5-6,13H,3-4H2,1-2H3,(H,20,21,22)
InChIKeyKFWKBABSJLXOPW-UHFFFAOYSA-N
XLogP4.89
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.15
LogP ≤ 54.89
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 (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one?
The IUPAC name of (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one (CID 135592277) is (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one.
What is the SMILES notation for (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one?
The canonical SMILES for (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one is CCOP(=O)(OCC)C(/N=C1/C(=O)Nc2c(Cl)cc(Cl)cc21)C(F)(F)F.
What is the InChIKey of (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one?
The InChIKey is KFWKBABSJLXOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3N2O4P/c1-3-24-26(23,25-4-2)13(14(17,18)19)21-11-8-5-7(15)6-9(16)10(8)20-12(11)22/h5-6,13H,3-4H2,1-2H3,(H,20,21,22).
What are the key properties of (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one?
(3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one has a molecular weight of 433.15 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,7-dichloro-3-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)imino-1H-indol-2-one is sourced from PubChem (CID 135592277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).