N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine

C17H22Br2FNO3 — CID 22963413

IUPACN-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine
SMILESCCc1c(F)c(OCC=C(Br)Br)cc(C)c1OCCON=C(C)C
InChIInChI=1S/C17H22Br2FNO3/c1-5-13-16(20)14(22-7-6-15(18)19)10-12(4)17(13)23-8-9-24-21-11(2)3/h6,10H,5,7-9H2,1-4H3
InChIKeyPHTPHPRBXHAFIN-UHFFFAOYSA-N
MW467.17 g/mol
LogP5.50
Rot. Bonds9

About N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine

N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine (PubChem CID 22963413) has the molecular formula C17H22Br2FNO3 and a molecular weight of 467.17 g/mol. Its IUPAC name is N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine
PubChem CID22963413
Molecular FormulaC17H22Br2FNO3
Molecular Weight467.17 g/mol
Exact Mass465.00
IUPAC NameN-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine
SMILESCCc1c(F)c(OCC=C(Br)Br)cc(C)c1OCCON=C(C)C
InChIInChI=1S/C17H22Br2FNO3/c1-5-13-16(20)14(22-7-6-15(18)19)10-12(4)17(13)23-8-9-24-21-11(2)3/h6,10H,5,7-9H2,1-4H3
InChIKeyPHTPHPRBXHAFIN-UHFFFAOYSA-N
XLogP5.50
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.17
LogP ≤ 55.50
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

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)-1-ethyl-3-fluoro-2-methoxybenzene
CID 18725525
5-(3,3-Dibromoprop-2-enoxy)-1-fluoro-2-methoxy-3-methylbenzene
CID 18725526
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-[(E)-4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]but-2-enoxy]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962509
(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962539
(Z)-1-[3-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methyl]phenyl]-2,2,3,3,3-pentafluoro-N-methoxypropan-1-imine
CID 22962540
(Z)-1-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenyl]peroxyphenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962554
(Z)-1-[4-[2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]ethyl]phenyl]-2,2,2-trifluoro-N-methoxyethanimine
CID 22962608

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine (CID 22963413) is N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine is CCc1c(F)c(OCC=C(Br)Br)cc(C)c1OCCON=C(C)C.
What is the InChIKey of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine?
The InChIKey is PHTPHPRBXHAFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2FNO3/c1-5-13-16(20)14(22-7-6-15(18)19)10-12(4)17(13)23-8-9-24-21-11(2)3/h6,10H,5,7-9H2,1-4H3.
What are the key properties of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine?
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine has a molecular weight of 467.17 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).