2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol

C20H12F4N2O4 — CID 1250484

IUPAC2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Oc2cccc(F)c2)c1
InChIInChI=1S/C20H12F4N2O4/c21-14-2-1-3-16(10-14)30-19-7-4-13(20(22,23)24)9-17(19)25-11-12-8-15(26(28)29)5-6-18(12)27/h1-11,27H/b25-11+
InChIKeyCXTXRBVRKRDMMY-OPEKNORGSA-N
MW420.32 g/mol
LogP6.00
Rot. Bonds5

About 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol

2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol (PubChem CID 1250484) has the molecular formula C20H12F4N2O4 and a molecular weight of 420.32 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol
PubChem CID1250484
Molecular FormulaC20H12F4N2O4
Molecular Weight420.32 g/mol
Exact Mass420.07
IUPAC Name2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Oc2cccc(F)c2)c1
InChIInChI=1S/C20H12F4N2O4/c21-14-2-1-3-16(10-14)30-19-7-4-13(20(22,23)24)9-17(19)25-11-12-8-15(26(28)29)5-6-18(12)27/h1-11,27H/b25-11+
InChIKeyCXTXRBVRKRDMMY-OPEKNORGSA-N
XLogP6.00
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
CID 136916348
2-(3-fluorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135557639
2-(3-fluorophenoxy)-5-nitroaniline
CID 55079751
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
2-[(4-chloro-2-fluorophenyl)iminomethyl]-4-nitrophenol
CID 135595304
2-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 5072766
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595
2-[[2-hydroxy-5-[4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]-4-nitrophenol
CID 3683994
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
CID 135682525
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
CID 6923587
2-[[2-[2-[2-[2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]-4-nitrophenol
CID 3429758

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol (CID 1250484) is 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(C(F)(F)F)ccc2Oc2cccc(F)c2)c1.
What is the InChIKey of 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol?
The InChIKey is CXTXRBVRKRDMMY-OPEKNORGSA-N. The full InChI is InChI=1S/C20H12F4N2O4/c21-14-2-1-3-16(10-14)30-19-7-4-13(20(22,23)24)9-17(19)25-11-12-8-15(26(28)29)5-6-18(12)27/h1-11,27H/b25-11+.
What are the key properties of 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol?
2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol has a molecular weight of 420.32 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol is sourced from PubChem (CID 1250484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).