2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol

C20H18F4N2O2 — CID 136785150

IUPAC2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol
SMILESOc1c(F)cc(F)cc1/C=N/[C@H]1CCCC[C@H]1/N=C/c1cc(F)cc(F)c1O
InChIInChI=1S/C20H18F4N2O2/c21-13-5-11(19(27)15(23)7-13)9-25-17-3-1-2-4-18(17)26-10-12-6-14(22)8-16(24)20(12)28/h5-10,17-18,27-28H,1-4H2/b25-9+,26-10+/t17-,18+
InChIKeyGIUSPWSPMGMGCO-INADVXLTSA-N
MW394.37 g/mol
LogP4.50
Rot. Bonds4

About 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol

2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol (PubChem CID 136785150) has the molecular formula C20H18F4N2O2 and a molecular weight of 394.37 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol.

Molecular Properties

Compound Name2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol
PubChem CID136785150
Molecular FormulaC20H18F4N2O2
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol
SMILESOc1c(F)cc(F)cc1/C=N/[C@H]1CCCC[C@H]1/N=C/c1cc(F)cc(F)c1O
InChIInChI=1S/C20H18F4N2O2/c21-13-5-11(19(27)15(23)7-13)9-25-17-3-1-2-4-18(17)26-10-12-6-14(22)8-16(24)20(12)28/h5-10,17-18,27-28H,1-4H2/b25-9+,26-10+/t17-,18+
InChIKeyGIUSPWSPMGMGCO-INADVXLTSA-N
XLogP4.50
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
CID 177446398
2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 139203860
2,4-dichloro-6-[[(1R,2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 2265555
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol
CID 136672043
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-methylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-methylsulfanylphenol
CID 137083149
4-tert-butyl-2-[[2-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-chlorophenol
CID 5073488
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
4-amino-2-[[2-[[5-amino-3-(chloromethyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(chloromethyl)phenol
CID 136627836
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-3-[(dimethylamino)methyl]-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-[(dimethylamino)methyl]phenol
CID 136912073
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol?
The IUPAC name of 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol (CID 136785150) is 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol.
What is the SMILES notation for 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol?
The canonical SMILES for 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol is Oc1c(F)cc(F)cc1/C=N/[C@H]1CCCC[C@H]1/N=C/c1cc(F)cc(F)c1O.
What is the InChIKey of 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol?
The InChIKey is GIUSPWSPMGMGCO-INADVXLTSA-N. The full InChI is InChI=1S/C20H18F4N2O2/c21-13-5-11(19(27)15(23)7-13)9-25-17-3-1-2-4-18(17)26-10-12-6-14(22)8-16(24)20(12)28/h5-10,17-18,27-28H,1-4H2/b25-9+,26-10+/t17-,18+.
What are the key properties of 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol?
2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol has a molecular weight of 394.37 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol is sourced from PubChem (CID 136785150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).