2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate

C16H13F3N3O3- — CID 7569352

IUPAC2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate
SMILESCN(C)c1ccc(C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H14F3N3O3/c1-21(2)14-5-3-11(16(17,18)19)8-13(14)20-9-10-7-12(22(24)25)4-6-15(10)23/h3-9,23H,1-2H3/p-1/b20-9+
InChIKeyHEDSEWQWVGCMRA-AWQFTUOYSA-M
MW352.29 g/mol
LogP3.50
Rot. Bonds4

About 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate

2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate (PubChem CID 7569352) has the molecular formula C16H13F3N3O3- and a molecular weight of 352.29 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate
PubChem CID7569352
Molecular FormulaC16H13F3N3O3-
Molecular Weight352.29 g/mol
Exact Mass352.09
IUPAC Name2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate
SMILESCN(C)c1ccc(C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H14F3N3O3/c1-21(2)14-5-3-11(16(17,18)19)8-13(14)20-9-10-7-12(22(24)25)4-6-15(10)23/h3-9,23H,1-2H3/p-1/b20-9+
InChIKeyHEDSEWQWVGCMRA-AWQFTUOYSA-M
XLogP3.50
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
CID 7610586
2-[(2-chloro-4-methylphenyl)iminomethyl]-4-nitrophenolate
CID 7605931
4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate
CID 7072618
4-nitro-2-[[4-[4-[(5-nitro-2-oxidophenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenolate
CID 7035544
4-nitro-2-(quinolin-8-yliminomethyl)phenolate
CID 2223529
2-[[2-(3-fluorophenoxy)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenol
CID 1250484
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
2-[(5-acetamido-2,4-dichlorophenyl)iminomethyl]-4-nitrophenolate
CID 2180482
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
4-tert-butyl-2-chloro-6-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenolate
CID 135682525
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
ethyl 2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)phenoxy]benzoate
CID 136916348

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate (CID 7569352) is 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate is CN(C)c1ccc(C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate?
The InChIKey is HEDSEWQWVGCMRA-AWQFTUOYSA-M. The full InChI is InChI=1S/C16H14F3N3O3/c1-21(2)14-5-3-11(16(17,18)19)8-13(14)20-9-10-7-12(22(24)25)4-6-15(10)23/h3-9,23H,1-2H3/p-1/b20-9+.
What are the key properties of 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate?
2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate has a molecular weight of 352.29 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7569352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).