4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide

C13H19Cl2F4I5N2O2P- — CID 159631040

IUPAC4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide
SMILESICI.I[I-]I.O=C1CC(CC(F)(F)Cl)CN1.O=C1CC(CC(F)(F)Cl)CN1P
InChIInChI=1S/C6H9ClF2NOP.C6H8ClF2NO.CH2I2.I3/c7-6(8,9)2-4-1-5(11)10(12)3-4;7-6(8,9)2-4-1-5(11)10-3-4;2-1-3;1-3-2/h4H,1-3,12H2;4H,1-3H2,(H,10,11);1H2;/q;;;-1
InChIKeyDMQFVQXVVYOFFX-UHFFFAOYSA-N
MW1047.70 g/mol
LogP3.78
Rot. Bonds4

About 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide

4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide (PubChem CID 159631040) has the molecular formula C13H19Cl2F4I5N2O2P- and a molecular weight of 1047.70 g/mol. Its IUPAC name is 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide.

Molecular Properties

Compound Name4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide
PubChem CID159631040
Molecular FormulaC13H19Cl2F4I5N2O2P-
Molecular Weight1047.70 g/mol
Exact Mass1046.57
IUPAC Name4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide
SMILESICI.I[I-]I.O=C1CC(CC(F)(F)Cl)CN1.O=C1CC(CC(F)(F)Cl)CN1P
InChIInChI=1S/C6H9ClF2NOP.C6H8ClF2NO.CH2I2.I3/c7-6(8,9)2-4-1-5(11)10(12)3-4;7-6(8,9)2-4-1-5(11)10-3-4;2-1-3;1-3-2/h4H,1-3,12H2;4H,1-3H2,(H,10,11);1H2;/q;;;-1
InChIKeyDMQFVQXVVYOFFX-UHFFFAOYSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001047.70
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide?
The IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide (CID 159631040) is 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide.
What is the SMILES notation for 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide?
The canonical SMILES for 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide is ICI.I[I-]I.O=C1CC(CC(F)(F)Cl)CN1.O=C1CC(CC(F)(F)Cl)CN1P.
What is the InChIKey of 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide?
The InChIKey is DMQFVQXVVYOFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF2NOP.C6H8ClF2NO.CH2I2.I3/c7-6(8,9)2-4-1-5(11)10(12)3-4;7-6(8,9)2-4-1-5(11)10-3-4;2-1-3;1-3-2/h4H,1-3,12H2;4H,1-3H2,(H,10,11);1H2;/q;;;-1.
What are the key properties of 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide?
4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide has a molecular weight of 1047.70 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-2,2-difluoroethyl)-1-phosphanylpyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;diiodomethane;triiodide is sourced from PubChem (CID 159631040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).