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

C17H16Br2F5NO — CID 172965575

IUPAC(E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine
SMILESC=C(C)[C@@H](Br)C[C@@H](Br)/C(C)=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H16Br2F5NO/c1-8(2)11(18)6-12(19)9(3)4-5-25-26-7-10-13(20)15(22)17(24)16(23)14(10)21/h4-5,11-12H,1,6-7H2,2-3H3/b9-4+,25-5+/t11-,12+/m0/s1
InChIKeyAABFPTARQKBOHY-BUQQZFMYSA-N
MW505.12 g/mol
LogP6.32
Rot. Bonds8

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

(E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine (PubChem CID 172965575) has the molecular formula C17H16Br2F5NO and a molecular weight of 505.12 g/mol. Its IUPAC name is (E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine.

Molecular Properties

Compound Name(E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine
PubChem CID172965575
Molecular FormulaC17H16Br2F5NO
Molecular Weight505.12 g/mol
Exact Mass502.95
IUPAC Name(E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine
SMILESC=C(C)[C@@H](Br)C[C@@H](Br)/C(C)=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H16Br2F5NO/c1-8(2)11(18)6-12(19)9(3)4-5-25-26-7-10-13(20)15(22)17(24)16(23)14(10)21/h4-5,11-12H,1,6-7H2,2-3H3/b9-4+,25-5+/t11-,12+/m0/s1
InChIKeyAABFPTARQKBOHY-BUQQZFMYSA-N
XLogP6.32
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.12
LogP ≤ 56.32
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,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine?
The IUPAC name of (E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine (CID 172965575) is (E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine.
What is the SMILES notation for (E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine?
The canonical SMILES for (E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine is C=C(C)[C@@H](Br)C[C@@H](Br)/C(C)=C/C=N/OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine?
The InChIKey is AABFPTARQKBOHY-BUQQZFMYSA-N. The full InChI is InChI=1S/C17H16Br2F5NO/c1-8(2)11(18)6-12(19)9(3)4-5-25-26-7-10-13(20)15(22)17(24)16(23)14(10)21/h4-5,11-12H,1,6-7H2,2-3H3/b9-4+,25-5+/t11-,12+/m0/s1.
What are the key properties of (E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine?
(E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine has a molecular weight of 505.12 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E,4R,6S)-4,6-dibromo-3,7-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methoxy]octa-2,7-dien-1-imine is sourced from PubChem (CID 172965575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).