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

C18H25F2NO3 — CID 22963588

IUPACN-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCCON=C(C)C
InChIInChI=1S/C18H25F2NO3/c1-5-15-12-16(22-10-7-17(19)20)11-14(4)18(15)23-8-6-9-24-21-13(2)3/h7,11-12H,5-6,8-10H2,1-4H3
InChIKeyLUAYKVGGTBDMTR-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.90
Rot. Bonds10

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

N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine (PubChem CID 22963588) has the molecular formula C18H25F2NO3 and a molecular weight of 341.40 g/mol. Its IUPAC name is N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine.

Molecular Properties

Compound NameN-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
PubChem CID22963588
Molecular FormulaC18H25F2NO3
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC NameN-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCCON=C(C)C
InChIInChI=1S/C18H25F2NO3/c1-5-15-12-16(22-10-7-17(19)20)11-14(4)18(15)23-8-6-9-24-21-13(2)3/h7,11-12H,5-6,8-10H2,1-4H3
InChIKeyLUAYKVGGTBDMTR-UHFFFAOYSA-N
XLogP4.90
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.90
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-[3-[4-(2-ethylbutyl)phenoxy]propoxy]propan-2-imine
CID 15676799
2,6-Diisopropyl-4-(4',4',4'-trifluoro-3'-oxo-butyl)anisole oxime
CID 71668420
N-[[2-(trifluoromethoxy)phenyl]methoxy]propan-2-imine
CID 177851748
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
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine?
The IUPAC name of N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine (CID 22963588) is N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine.
What is the SMILES notation for N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine?
The canonical SMILES for N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine is CCc1cc(OCC=C(F)F)cc(C)c1OCCCON=C(C)C.
What is the InChIKey of N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine?
The InChIKey is LUAYKVGGTBDMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO3/c1-5-15-12-16(22-10-7-17(19)20)11-14(4)18(15)23-8-6-9-24-21-13(2)3/h7,11-12H,5-6,8-10H2,1-4H3.
What are the key properties of N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine?
N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine has a molecular weight of 341.40 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]propan-2-imine is sourced from PubChem (CID 22963588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).