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

C22H33F2NO3 — CID 22963963

IUPACN-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(CC)c1OCCCCCCON=C(C)C
InChIInChI=1S/C22H33F2NO3/c1-5-18-15-20(26-14-11-21(23)24)16-19(6-2)22(18)27-12-9-7-8-10-13-28-25-17(3)4/h11,15-16H,5-10,12-14H2,1-4H3
InChIKeyNQCKXZVRRORLJQ-UHFFFAOYSA-N
MW397.51 g/mol
LogP6.32
Rot. Bonds14

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

N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine (PubChem CID 22963963) has the molecular formula C22H33F2NO3 and a molecular weight of 397.51 g/mol. Its IUPAC name is N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine.

Molecular Properties

Compound NameN-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine
PubChem CID22963963
Molecular FormulaC22H33F2NO3
Molecular Weight397.51 g/mol
Exact Mass397.24
IUPAC NameN-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(CC)c1OCCCCCCON=C(C)C
InChIInChI=1S/C22H33F2NO3/c1-5-18-15-20(26-14-11-21(23)24)16-19(6-2)22(18)27-12-9-7-8-10-13-28-25-17(3)4/h11,15-16H,5-10,12-14H2,1-4H3
InChIKeyNQCKXZVRRORLJQ-UHFFFAOYSA-N
XLogP6.32
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.51
LogP ≤ 56.32
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

2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole oxime
CID 71668420
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
2-[5-[(Z)-4-chloro-5,5,5-trifluoropent-3-enoxy]pentoxy]-5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methylbenzene
CID 17881455
2-[5-[(Z)-4-chloro-5,5,5-trifluoropent-3-enoxy]pentoxy]-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
CID 17881471
(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 18429653
5-(3,3-Dibromoprop-2-enoxy)-1-ethyl-2-methoxy-3-(trifluoromethyl)benzene
CID 18725524
5-(3,3-Dibromoprop-2-enoxy)-2-methoxy-1-methyl-3-(trifluoromethyl)benzene
CID 18725529
5-(3,3-Dichloroprop-2-enoxy)-1-ethyl-2-methoxy-3-(trifluoromethyl)benzene
CID 18725533
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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine?
The IUPAC name of N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine (CID 22963963) is N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine.
What is the SMILES notation for N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine?
The canonical SMILES for N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine is CCc1cc(OCC=C(F)F)cc(CC)c1OCCCCCCON=C(C)C.
What is the InChIKey of N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine?
The InChIKey is NQCKXZVRRORLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2NO3/c1-5-18-15-20(26-14-11-21(23)24)16-19(6-2)22(18)27-12-9-7-8-10-13-28-25-17(3)4/h11,15-16H,5-10,12-14H2,1-4H3.
What are the key properties of N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine?
N-[6-[4-(3,3-difluoroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine has a molecular weight of 397.51 g/mol, XLogP of 6.32, 14 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)-2,6-diethylphenoxy]hexoxy]propan-2-imine is sourced from PubChem (CID 22963963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).