2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol

C60H60F6N6O6 — CID 139203860

IUPAC2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
SMILESOc1c(F)cccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(F)c1O.Oc1c(F)cccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(F)c1O.Oc1c(F)cccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(F)c1O
InChIInChI=1S/3C20H20F2N2O2/c3*21-15-7-3-5-13(19(15)25)11-23-17-9-1-2-10-18(17)24-12-14-6-4-8-16(22)20(14)26/h3*3-8,11-12,17-18,25-26H,1-2,9-10H2/b3*23-11+,24-12+/t3*17-,18-/m111/s1
InChIKeyLCPLYUBMRPSPLG-NJNVZQSTSA-N
MW1075.16 g/mol
LogP12.68
Rot. Bonds12

About 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol

2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol (PubChem CID 139203860) has the molecular formula C60H60F6N6O6 and a molecular weight of 1075.16 g/mol. Its IUPAC name is 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
PubChem CID139203860
Molecular FormulaC60H60F6N6O6
Molecular Weight1075.16 g/mol
Exact Mass1074.45
IUPAC Name2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
SMILESOc1c(F)cccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(F)c1O.Oc1c(F)cccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(F)c1O.Oc1c(F)cccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(F)c1O
InChIInChI=1S/3C20H20F2N2O2/c3*21-15-7-3-5-13(19(15)25)11-23-17-9-1-2-10-18(17)24-12-14-6-4-8-16(22)20(14)26/h3*3-8,11-12,17-18,25-26H,1-2,9-10H2/b3*23-11+,24-12+/t3*17-,18-/m111/s1
InChIKeyLCPLYUBMRPSPLG-NJNVZQSTSA-N
XLogP12.68
TPSA195.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.16
LogP ≤ 512.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol with MolForge

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Related Compounds

cobalt(2+);3-[[2-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,2-diol;methanone
CID 155649862
2-[[(1R,2S)-2-[(3,5-difluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4,6-difluorophenol
CID 136785150
2-[[2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 135987838
copper;2-[[(1S,2S)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 135501676
2-fluoro-6-[2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 5232645
1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol
CID 136732113
2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
CID 136870308
1-(2-phosphanylphenyl)-N-[(1S,2S)-2-[(2-phosphanylphenyl)methylideneamino]cyclohexyl]methanimine
CID 135032202
5-chloro-2-[[(1S)-2-[(4-chlorophenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 135975962
2-(1-adamantyliminomethyl)-6-fluorophenol
CID 136773229
2,4-dichloro-6-[[(1R,2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 2265555
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-5-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-fluorophenol
CID 177446398

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?
The IUPAC name of 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol (CID 139203860) is 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol.
What is the SMILES notation for 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?
The canonical SMILES for 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol is Oc1c(F)cccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(F)c1O.Oc1c(F)cccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(F)c1O.Oc1c(F)cccc1/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cccc(F)c1O.
What is the InChIKey of 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?
The InChIKey is LCPLYUBMRPSPLG-NJNVZQSTSA-N. The full InChI is InChI=1S/3C20H20F2N2O2/c3*21-15-7-3-5-13(19(15)25)11-23-17-9-1-2-10-18(17)24-12-14-6-4-8-16(22)20(14)26/h3*3-8,11-12,17-18,25-26H,1-2,9-10H2/b3*23-11+,24-12+/t3*17-,18-/m111/s1.
What are the key properties of 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?
2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol has a molecular weight of 1075.16 g/mol, XLogP of 12.68, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol is sourced from PubChem (CID 139203860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).