(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol

C12H11F5N2O — CID 134923128

IUPAC(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol
SMILESOC(/C=N/N1CCCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N2O/c13-8-7(9(14)11(16)12(17)10(8)15)6(20)5-18-19-3-1-2-4-19/h5-6,20H,1-4H2/b18-5+
InChIKeyOWWGPHMNRVTSKD-BLLMUTORSA-N
MW294.22 g/mol
LogP2.50
Rot. Bonds3

About (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol

(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol (PubChem CID 134923128) has the molecular formula C12H11F5N2O and a molecular weight of 294.22 g/mol. Its IUPAC name is (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol.

Molecular Properties

Compound Name(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol
PubChem CID134923128
Molecular FormulaC12H11F5N2O
Molecular Weight294.22 g/mol
Exact Mass294.08
IUPAC Name(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol
SMILESOC(/C=N/N1CCCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11F5N2O/c13-8-7(9(14)11(16)12(17)10(8)15)6(20)5-18-19-3-1-2-4-19/h5-6,20H,1-4H2/b18-5+
InChIKeyOWWGPHMNRVTSKD-BLLMUTORSA-N
XLogP2.50
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-phenyl-2-pyrrolidin-1-yliminoethanol
CID 134987510

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol?
The IUPAC name of (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol (CID 134923128) is (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol.
What is the SMILES notation for (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol?
The canonical SMILES for (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol is OC(/C=N/N1CCCC1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol?
The InChIKey is OWWGPHMNRVTSKD-BLLMUTORSA-N. The full InChI is InChI=1S/C12H11F5N2O/c13-8-7(9(14)11(16)12(17)10(8)15)6(20)5-18-19-3-1-2-4-19/h5-6,20H,1-4H2/b18-5+.
What are the key properties of (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol?
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol has a molecular weight of 294.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-pyrrolidin-1-yliminoethanol is sourced from PubChem (CID 134923128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).