N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine

C20H29F2NO3 — CID 22963848

IUPACN-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCCCCON=C(C)C
InChIInChI=1S/C20H29F2NO3/c1-5-17-14-18(24-12-9-19(21)22)13-16(4)20(17)25-10-7-6-8-11-26-23-15(2)3/h9,13-14H,5-8,10-12H2,1-4H3
InChIKeyBSCHKRRVGYMVOF-UHFFFAOYSA-N
MW369.45 g/mol
LogP5.68
Rot. Bonds12

About N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine

N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine (PubChem CID 22963848) has the molecular formula C20H29F2NO3 and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine.

Molecular Properties

Compound NameN-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine
PubChem CID22963848
Molecular FormulaC20H29F2NO3
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC NameN-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine
SMILESCCc1cc(OCC=C(F)F)cc(C)c1OCCCCCON=C(C)C
InChIInChI=1S/C20H29F2NO3/c1-5-17-14-18(24-12-9-19(21)22)13-16(4)20(17)25-10-7-6-8-11-26-23-15(2)3/h9,13-14H,5-8,10-12H2,1-4H3
InChIKeyBSCHKRRVGYMVOF-UHFFFAOYSA-N
XLogP5.68
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.45
LogP ≤ 55.68
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
4-[5-[(Z)-4-chloro-5,5,5-trifluoropent-3-enoxy]pentoxy]-3-ethyl-5-methylphenol
CID 17881294
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-[5-[(Z)-4-chloro-5,5,5-trifluoropent-3-enoxy]pentoxy]-3,5-diethylphenol
CID 17881378
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
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine?
The IUPAC name of N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine (CID 22963848) is N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine.
What is the SMILES notation for N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine?
The canonical SMILES for N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine is CCc1cc(OCC=C(F)F)cc(C)c1OCCCCCON=C(C)C.
What is the InChIKey of N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine?
The InChIKey is BSCHKRRVGYMVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2NO3/c1-5-17-14-18(24-12-9-19(21)22)13-16(4)20(17)25-10-7-6-8-11-26-23-15(2)3/h9,13-14H,5-8,10-12H2,1-4H3.
What are the key properties of N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine?
N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine has a molecular weight of 369.45 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]propan-2-imine is sourced from PubChem (CID 22963848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).