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

C21H31F2NO3 — CID 22963964

IUPACN-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCCCCCON=C(C)C
InChIInChI=1S/C21H31F2NO3/c1-5-18-15-19(25-13-10-20(22)23)14-17(4)21(18)26-11-8-6-7-9-12-27-24-16(2)3/h10,14-15H,5-9,11-13H2,1-4H3
InChIKeyKYTDKUJJGVTBJD-UHFFFAOYSA-N
MW383.48 g/mol
LogP6.07
Rot. Bonds13

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

N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine (PubChem CID 22963964) has the molecular formula C21H31F2NO3 and a molecular weight of 383.48 g/mol. Its IUPAC name is N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine.

Molecular Properties

Compound NameN-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
PubChem CID22963964
Molecular FormulaC21H31F2NO3
Molecular Weight383.48 g/mol
Exact Mass383.23
IUPAC NameN-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCCCCCON=C(C)C
InChIInChI=1S/C21H31F2NO3/c1-5-18-15-19(25-13-10-20(22)23)14-17(4)21(18)26-11-8-6-7-9-12-27-24-16(2)3/h10,14-15H,5-9,11-13H2,1-4H3
InChIKeyKYTDKUJJGVTBJD-UHFFFAOYSA-N
XLogP6.07
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 56.07
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

(E)-N-ethoxy-2-[4-[3-(trifluoromethyl)phenoxy]phenoxy]ethanimine
CID 76316020
(E)-N-ethoxy-2-[4-[2-(trifluoromethyl)phenoxy]phenoxy]ethanimine
CID 76316042
1-(2,6-Dimethylphenoxy)propan-2-one oxime, (E)-
CID 21429264
2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole oxime
CID 71668420
2-Propanone, 1-(2,5-dimethoxyphenyl)-, oxime
CID 9603481
(1E)-1-(2,5-Dimethoxyphenyl)ethanone oxime
CID 7172382
6-Methoxy-4-chromanone Oxime
CID 85960732
3-[(2-Fluoro-5-methylphenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 138006518
2,6-Dimethyl-4-(2,2,2-trifluoroethoxy)phenol
CID 15541137
2-[4-[(Z)-3-chloro-4,4,4-trifluorobut-2-enoxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methylbenzene
CID 17881311
4-[4-[(Z)-3-chloro-4,4,4-trifluorobut-2-enoxy]butoxy]-3,5-diethylphenol
CID 17881385
2-[4-[(Z)-3-chloro-4,4,4-trifluorobut-2-enoxy]butoxy]-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
CID 17881410

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine?
The IUPAC name of N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine (CID 22963964) is N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine.
What is the SMILES notation for N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine?
The canonical SMILES for N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine is CCc1cc(OCC=C(F)F)cc(C)c1OCCCCCCON=C(C)C.
What is the InChIKey of N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine?
The InChIKey is KYTDKUJJGVTBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2NO3/c1-5-18-15-19(25-13-10-20(22)23)14-17(4)21(18)26-11-8-6-7-9-12-27-24-16(2)3/h10,14-15H,5-9,11-13H2,1-4H3.
What are the key properties of N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine?
N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine has a molecular weight of 383.48 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine is sourced from PubChem (CID 22963964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).