N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine

C19H27F2NO3 — CID 22963711

IUPACN-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCCCON=C(C)C
InChIInChI=1S/C19H27F2NO3/c1-5-16-13-17(23-11-8-18(20)21)12-15(4)19(16)24-9-6-7-10-25-22-14(2)3/h8,12-13H,5-7,9-11H2,1-4H3
InChIKeyOPEUYAXJIOZPHY-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.29
Rot. Bonds11

About N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine

N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine (PubChem CID 22963711) has the molecular formula C19H27F2NO3 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
PubChem CID22963711
Molecular FormulaC19H27F2NO3
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC NameN-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCCCON=C(C)C
InChIInChI=1S/C19H27F2NO3/c1-5-16-13-17(23-11-8-18(20)21)12-15(4)19(16)24-9-6-7-10-25-22-14(2)3/h8,12-13H,5-7,9-11H2,1-4H3
InChIKeyOPEUYAXJIOZPHY-UHFFFAOYSA-N
XLogP5.29
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.29
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-[4-[4-[(Z)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 59910240
N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963973
N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine
CID 22963731
N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
CID 22963465
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963706
N-[4-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963690
N-[4-[2-bromo-6-chloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]butoxy]propan-2-imine
CID 22963639
N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 54513072
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
CID 22963651
N-[3-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2-chloro-6-methylphenoxy]propoxy]propan-2-imine
CID 22963599
N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine
CID 22963816
(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine
CID 18429714

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine?
The IUPAC name of N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine (CID 22963711) is N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine.
What is the SMILES notation for N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine?
The canonical SMILES for N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine is CCc1cc(OCC=C(F)F)cc(C)c1OCCCCON=C(C)C.
What is the InChIKey of N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine?
The InChIKey is OPEUYAXJIOZPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO3/c1-5-16-13-17(23-11-8-18(20)21)12-15(4)19(16)24-9-6-7-10-25-22-14(2)3/h8,12-13H,5-7,9-11H2,1-4H3.
What are the key properties of N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine?
N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine has a molecular weight of 355.43 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine is sourced from PubChem (CID 22963711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).