(E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine

C17H16BrClF5NO — CID 172959020

IUPAC(E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine
SMILESC/C(=C\C[C@@H](Br)/C(C)=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F)CCl
InChIInChI=1S/C17H16BrClF5NO/c1-9(7-19)3-4-12(18)10(2)5-6-25-26-8-11-13(20)15(22)17(24)16(23)14(11)21/h3,5-6,12H,4,7-8H2,1-2H3/b9-3+,10-5+,25-6+/t12-/m1/s1
InChIKeyGGQZERPDTYNYRD-QSMXSAABSA-N
MW460.67 g/mol
LogP6.17
Rot. Bonds8

About (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine

(E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine (PubChem CID 172959020) has the molecular formula C17H16BrClF5NO and a molecular weight of 460.67 g/mol. Its IUPAC name is (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine.

Molecular Properties

Compound Name(E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine
PubChem CID172959020
Molecular FormulaC17H16BrClF5NO
Molecular Weight460.67 g/mol
Exact Mass459.00
IUPAC Name(E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine
SMILESC/C(=C\C[C@@H](Br)/C(C)=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F)CCl
InChIInChI=1S/C17H16BrClF5NO/c1-9(7-19)3-4-12(18)10(2)5-6-25-26-8-11-13(20)15(22)17(24)16(23)14(11)21/h3,5-6,12H,4,7-8H2,1-2H3/b9-3+,10-5+,25-6+/t12-/m1/s1
InChIKeyGGQZERPDTYNYRD-QSMXSAABSA-N
XLogP6.17
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine?
The IUPAC name of (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine (CID 172959020) is (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine.
What is the SMILES notation for (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine?
The canonical SMILES for (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine is C/C(=C\C[C@@H](Br)/C(C)=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F)CCl.
What is the InChIKey of (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine?
The InChIKey is GGQZERPDTYNYRD-QSMXSAABSA-N. The full InChI is InChI=1S/C17H16BrClF5NO/c1-9(7-19)3-4-12(18)10(2)5-6-25-26-8-11-13(20)15(22)17(24)16(23)14(11)21/h3,5-6,12H,4,7-8H2,1-2H3/b9-3+,10-5+,25-6+/t12-/m1/s1.
What are the key properties of (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine?
(E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine has a molecular weight of 460.67 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E,4R,6E)-4-bromo-8-chloro-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,6-dien-1-imine is sourced from PubChem (CID 172959020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).