4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate

C16H12F3N2O3- — CID 7610586

IUPAC4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
SMILESC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3/c1-10(11-3-2-4-13(7-11)16(17,18)19)20-9-12-8-14(21(23)24)5-6-15(12)22/h2-10,22H,1H3/p-1/b20-9+/t10-/m1/s1
InChIKeyFYCJYJDALCWTRP-KTMXNEEYSA-M
MW337.28 g/mol
LogP3.87
Rot. Bonds4

About 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate

4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate (PubChem CID 7610586) has the molecular formula C16H12F3N2O3- and a molecular weight of 337.28 g/mol. Its IUPAC name is 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
PubChem CID7610586
Molecular FormulaC16H12F3N2O3-
Molecular Weight337.28 g/mol
Exact Mass337.08
IUPAC Name4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate
SMILESC[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3/c1-10(11-3-2-4-13(7-11)16(17,18)19)20-9-12-8-14(21(23)24)5-6-15(12)22/h2-10,22H,1H3/p-1/b20-9+/t10-/m1/s1
InChIKeyFYCJYJDALCWTRP-KTMXNEEYSA-M
XLogP3.87
TPSA78.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[[(1S)-1-(4-bromophenyl)ethyl]iminomethyl]-4-nitrophenolate
CID 7610190
4-nitro-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]iminomethyl]phenolate
CID 7609060
2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenol
CID 135758103
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
2-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]iminomethyl]-4-nitrophenolate
CID 7569352
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
6-nitro-1-[1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-2-one
CID 170748345
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
CID 7610967
2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]iminomethyl]-4-nitrophenolate
CID 7608833
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate?
The IUPAC name of 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate (CID 7610586) is 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate.
What is the SMILES notation for 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate?
The canonical SMILES for 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate is C[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate?
The InChIKey is FYCJYJDALCWTRP-KTMXNEEYSA-M. The full InChI is InChI=1S/C16H13F3N2O3/c1-10(11-3-2-4-13(7-11)16(17,18)19)20-9-12-8-14(21(23)24)5-6-15(12)22/h2-10,22H,1H3/p-1/b20-9+/t10-/m1/s1.
What are the key properties of 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate?
4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate has a molecular weight of 337.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenolate is sourced from PubChem (CID 7610586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).