N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine

C19H25Br2ClFNO3 — CID 22964013

IUPACN-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
SMILESCC(C)=NOCCCCCCCOc1c(F)cc(OCC=C(Br)Br)cc1Cl
InChIInChI=1S/C19H25Br2ClFNO3/c1-14(2)24-27-10-7-5-3-4-6-9-26-19-16(22)12-15(13-17(19)23)25-11-8-18(20)21/h8,12-13H,3-7,9-11H2,1-2H3
InChIKeyXPUIKXRFCSLSIB-UHFFFAOYSA-N
MW529.67 g/mol
LogP7.23
Rot. Bonds13

About N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine

N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine (PubChem CID 22964013) has the molecular formula C19H25Br2ClFNO3 and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine.

Molecular Properties

Compound NameN-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
PubChem CID22964013
Molecular FormulaC19H25Br2ClFNO3
Molecular Weight529.67 g/mol
Exact Mass526.99
IUPAC NameN-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
SMILESCC(C)=NOCCCCCCCOc1c(F)cc(OCC=C(Br)Br)cc1Cl
InChIInChI=1S/C19H25Br2ClFNO3/c1-14(2)24-27-10-7-5-3-4-6-9-26-19-16(22)12-15(13-17(19)23)25-11-8-18(20)21/h8,12-13H,3-7,9-11H2,1-2H3
InChIKeyXPUIKXRFCSLSIB-UHFFFAOYSA-N
XLogP7.23
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 57.23
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

N-[5-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]pentoxy]propan-2-imine
CID 22963850
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
N-[6-[2-bromo-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]hexoxy]propan-2-imine
CID 22963879
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
N-[2-[4-(3,3-dibromoprop-2-enoxy)-2,6-difluorophenoxy]ethoxy]propan-2-imine
CID 22963408
N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
CID 22963372
N-[5-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]pentoxy]propan-2-imine
CID 23379674
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
2-(3-bromopropoxy)-1-chloro-5-(3,3-dibromoprop-2-enoxy)-3-fluorobenzene
CID 54485733
N-[4-[2-bromo-4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-6-chlorophenoxy]butoxy]propan-2-imine
CID 22963636
N-[3-[2,6-dibromo-4-(3,3-dibromoprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963493
N-[7-[4-(3,3-dibromoprop-2-enoxy)-2,6-dimethoxyphenoxy]heptoxy]propan-2-imine
CID 22964038

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine?
The IUPAC name of N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine (CID 22964013) is N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine.
What is the SMILES notation for N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine?
The canonical SMILES for N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine is CC(C)=NOCCCCCCCOc1c(F)cc(OCC=C(Br)Br)cc1Cl.
What is the InChIKey of N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine?
The InChIKey is XPUIKXRFCSLSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Br2ClFNO3/c1-14(2)24-27-10-7-5-3-4-6-9-26-19-16(22)12-15(13-17(19)23)25-11-8-18(20)21/h8,12-13H,3-7,9-11H2,1-2H3.
What are the key properties of N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine?
N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine has a molecular weight of 529.67 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-chloro-4-(3,3-dibromoprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine is sourced from PubChem (CID 22964013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).