N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine

C19H27BrFNO3 — CID 22963595

IUPACN-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine
SMILESCCc1cc(OC/C=C(\F)Br)cc(CC)c1OCCCON=C(C)C
InChIInChI=1S/C19H27BrFNO3/c1-5-15-12-17(23-11-8-18(20)21)13-16(6-2)19(15)24-9-7-10-25-22-14(3)4/h8,12-13H,5-7,9-11H2,1-4H3/b18-8-
InChIKeyDBIKXZNUAPTUAA-LSCVHKIXSA-N
MW416.33 g/mol
LogP5.58
Rot. Bonds11

About N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine

N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine (PubChem CID 22963595) has the molecular formula C19H27BrFNO3 and a molecular weight of 416.33 g/mol. Its IUPAC name is N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine
PubChem CID22963595
Molecular FormulaC19H27BrFNO3
Molecular Weight416.33 g/mol
Exact Mass415.12
IUPAC NameN-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine
SMILESCCc1cc(OC/C=C(\F)Br)cc(CC)c1OCCCON=C(C)C
InChIInChI=1S/C19H27BrFNO3/c1-5-15-12-17(23-11-8-18(20)21)13-16(6-2)19(15)24-9-7-10-25-22-14(3)4/h8,12-13H,5-7,9-11H2,1-4H3/b18-8-
InChIKeyDBIKXZNUAPTUAA-LSCVHKIXSA-N
XLogP5.58
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Propanone, 1-(2,5-dimethoxyphenyl)-, oxime
CID 9603481
1-(3,3-Dibromoprop-2-enoxy)-2-fluoro-4-methoxy-3,5-dimethylbenzene
CID 18725374
1-(3,3-Dibromoprop-2-enoxy)-3,5-diethyl-2-fluoro-4-methoxybenzene
CID 18725375
5-(3,3-Dibromoprop-2-enoxy)-1-ethyl-2-methoxy-3-(trifluoromethyl)benzene
CID 18725524
5-(3,3-Dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene
CID 18725529
N-[1-[4-butan-2-yloxy-3-(trifluoromethyl)phenoxy]propan-2-yloxy]propan-2-imine
CID 20215537
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962470
(Z)-1-[3-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962473
(Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2-methylpropoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962477
(Z)-1-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962480
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962497
(Z)-1-[3-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexan-2-yloxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962503

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine?
The IUPAC name of N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine (CID 22963595) is N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine.
What is the SMILES notation for N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine?
The canonical SMILES for N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine is CCc1cc(OC/C=C(\F)Br)cc(CC)c1OCCCON=C(C)C.
What is the InChIKey of N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine?
The InChIKey is DBIKXZNUAPTUAA-LSCVHKIXSA-N. The full InChI is InChI=1S/C19H27BrFNO3/c1-5-15-12-17(23-11-8-18(20)21)13-16(6-2)19(15)24-9-7-10-25-22-14(3)4/h8,12-13H,5-7,9-11H2,1-4H3/b18-8-.
What are the key properties of N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine?
N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine has a molecular weight of 416.33 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]propoxy]propan-2-imine is sourced from PubChem (CID 22963595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).