N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine

C16H17BrCl2F3NO3 — CID 59910218

IUPACN-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine
SMILESCC(C)=NOCCCOc1c(Cl)cc(OC/C=C(/Cl)Br)cc1C(F)(F)F
InChIInChI=1S/C16H17BrCl2F3NO3/c1-10(2)23-26-6-3-5-25-15-12(16(20,21)22)8-11(9-13(15)18)24-7-4-14(17)19/h4,8-9H,3,5-7H2,1-2H3/b14-4+
InChIKeyYYDSZKFNVMFRIZ-LNKIKWGQSA-N
MW479.12 g/mol
LogP6.39
Rot. Bonds9

About N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine

N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine (PubChem CID 59910218) has the molecular formula C16H17BrCl2F3NO3 and a molecular weight of 479.12 g/mol. Its IUPAC name is N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine
PubChem CID59910218
Molecular FormulaC16H17BrCl2F3NO3
Molecular Weight479.12 g/mol
Exact Mass476.97
IUPAC NameN-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine
SMILESCC(C)=NOCCCOc1c(Cl)cc(OC/C=C(/Cl)Br)cc1C(F)(F)F
InChIInChI=1S/C16H17BrCl2F3NO3/c1-10(2)23-26-6-3-5-25-15-12(16(20,21)22)8-11(9-13(15)18)24-7-4-14(17)19/h4,8-9H,3,5-7H2,1-2H3/b14-4+
InChIKeyYYDSZKFNVMFRIZ-LNKIKWGQSA-N
XLogP6.39
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.12
LogP ≤ 56.39
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine?
The IUPAC name of N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine (CID 59910218) is N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine.
What is the SMILES notation for N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine?
The canonical SMILES for N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine is CC(C)=NOCCCOc1c(Cl)cc(OC/C=C(/Cl)Br)cc1C(F)(F)F.
What is the InChIKey of N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine?
The InChIKey is YYDSZKFNVMFRIZ-LNKIKWGQSA-N. The full InChI is InChI=1S/C16H17BrCl2F3NO3/c1-10(2)23-26-6-3-5-25-15-12(16(20,21)22)8-11(9-13(15)18)24-7-4-14(17)19/h4,8-9H,3,5-7H2,1-2H3/b14-4+.
What are the key properties of N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine?
N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine has a molecular weight of 479.12 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(Z)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-(trifluoromethyl)phenoxy]propoxy]propan-2-imine is sourced from PubChem (CID 59910218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).