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

C17H23F2NO3 — CID 22963447

IUPACN-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCON=C(C)C
InChIInChI=1S/C17H23F2NO3/c1-5-14-11-15(21-7-6-16(18)19)10-13(4)17(14)22-8-9-23-20-12(2)3/h6,10-11H,5,7-9H2,1-4H3
InChIKeyPBRLQSTWQKXAOO-UHFFFAOYSA-N
MW327.37 g/mol
LogP4.51
Rot. Bonds9

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

N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine (PubChem CID 22963447) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine.

Molecular Properties

Compound NameN-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine
PubChem CID22963447
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC NameN-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCON=C(C)C
InChIInChI=1S/C17H23F2NO3/c1-5-14-11-15(21-7-6-16(18)19)10-13(4)17(14)22-8-9-23-20-12(2)3/h6,10-11H,5,7-9H2,1-4H3
InChIKeyPBRLQSTWQKXAOO-UHFFFAOYSA-N
XLogP4.51
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.51
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
2-[4-[(Z)-3-chloro-4,4,4-trifluorobut-2-enoxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methylbenzene
CID 17881311
2-[4-[(Z)-3-chloro-4,4,4-trifluorobut-2-enoxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
CID 17881410
5-(3,3-Dibromoprop-2-enoxy)-1-ethyl-2-methoxy-3-(trifluoromethyl)benzene
CID 18725524
N-[1-[4-butan-2-yloxy-3-(trifluoromethyl)phenoxy]propan-2-yloxy]propan-2-imine
CID 20215537
(E)-1-[3-[1-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-2,2,2-trifluoroethyl]phenyl]-N-methoxymethanimine
CID 22962453
(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-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine?
The IUPAC name of N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine (CID 22963447) is N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine.
What is the SMILES notation for N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine?
The canonical SMILES for N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine is CCc1cc(OCC=C(F)F)cc(C)c1OCCON=C(C)C.
What is the InChIKey of N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine?
The InChIKey is PBRLQSTWQKXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-5-14-11-15(21-7-6-16(18)19)10-13(4)17(14)22-8-9-23-20-12(2)3/h6,10-11H,5,7-9H2,1-4H3.
What are the key properties of N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine?
N-[2-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine has a molecular weight of 327.37 g/mol, XLogP of 4.51, 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-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).