2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine

C25H20F14N2O2 — CID 59319771

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine
SMILESC/N=C(\c1ccc(OCCCOc2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20F14N2O2/c1-40-18(20(26,27)22(30,31)24(34,35)36)14-4-8-16(9-5-14)42-12-3-13-43-17-10-6-15(7-11-17)19(41-2)21(28,29)23(32,33)25(37,38)39/h4-11H,3,12-13H2,1-2H3/b40-18+,41-19+
InChIKeyUBUFFKKDIOWVOG-RMFMLIEOSA-N
MW646.42 g/mol
LogP8.04
Rot. Bonds12

About 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine

2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine (PubChem CID 59319771) has the molecular formula C25H20F14N2O2 and a molecular weight of 646.42 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine
PubChem CID59319771
Molecular FormulaC25H20F14N2O2
Molecular Weight646.42 g/mol
Exact Mass646.13
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine
SMILESC/N=C(\c1ccc(OCCCOc2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20F14N2O2/c1-40-18(20(26,27)22(30,31)24(34,35)36)14-4-8-16(9-5-14)42-12-3-13-43-17-10-6-15(7-11-17)19(41-2)21(28,29)23(32,33)25(37,38)39/h4-11H,3,12-13H2,1-2H3/b40-18+,41-19+
InChIKeyUBUFFKKDIOWVOG-RMFMLIEOSA-N
XLogP8.04
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.42
LogP ≤ 58.04
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine
CID 74062449
cyclopentyl [4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl] carbonate
CID 88575293
1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-methylethanimine
CID 21020679
2-N,3-N-dimethylbutane-2,3-diimine;1-N,2-N-dimethylcyclohexane-1,2-diimine;ethene;2,2,3,3,4,4,4-heptafluoro-1-[4-[[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]methoxy]phenyl]-N-methylbutan-1-imine;2,2,2-trifluoro-N-methyl-1-[4-[4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]phenoxy]phenyl]ethanimine
CID 158496222
(Z)-2,2,2-trifluoro-N-methylsulfanyloxy-1-[4-[3-[4-[(Z)-N-methylsulfanyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethanimine
CID 58241618
[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate
CID 88575289
[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
2,2-difluoro-N-methyl-1-(4-phenoxyphenyl)propan-1-imine
CID 59157199
(NZ)-N-[1-[4-(4,4,4-trifluorobutoxy)phenyl]propylidene]hydroxylamine
CID 115514140
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
CID 76835630
N'-hydroxy-4-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326452

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine (CID 59319771) is 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine is C/N=C(\c1ccc(OCCCOc2ccc(/C(=N\C)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine?
The InChIKey is UBUFFKKDIOWVOG-RMFMLIEOSA-N. The full InChI is InChI=1S/C25H20F14N2O2/c1-40-18(20(26,27)22(30,31)24(34,35)36)14-4-8-16(9-5-14)42-12-3-13-43-17-10-6-15(7-11-17)19(41-2)21(28,29)23(32,33)25(37,38)39/h4-11H,3,12-13H2,1-2H3/b40-18+,41-19+.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine?
2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine has a molecular weight of 646.42 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-[3-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenoxy]propoxy]phenyl]-N-methylbutan-1-imine is sourced from PubChem (CID 59319771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).