2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine

C27H19F4N3O2 — CID 171060897

IUPAC2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine
SMILES[H]/N=C(/Cc1c(C(F)(F)c2ccccc2)cc([N+](=O)[O-])cc1C(F)(F)c1ccccc1)c1ccccn1
InChIInChI=1S/C27H19F4N3O2/c28-26(29,18-9-3-1-4-10-18)22-15-20(34(35)36)16-23(27(30,31)19-11-5-2-6-12-19)21(22)17-24(32)25-13-7-8-14-33-25/h1-16,32H,17H2/b32-24-
InChIKeyJKVKXGVAYXGRCQ-TZHWMEPESA-N
MW493.46 g/mol
LogP6.88
Rot. Bonds8

About 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine

2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine (PubChem CID 171060897) has the molecular formula C27H19F4N3O2 and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine.

Molecular Properties

Compound Name2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine
PubChem CID171060897
Molecular FormulaC27H19F4N3O2
Molecular Weight493.46 g/mol
Exact Mass493.14
IUPAC Name2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine
SMILES[H]/N=C(/Cc1c(C(F)(F)c2ccccc2)cc([N+](=O)[O-])cc1C(F)(F)c1ccccc1)c1ccccn1
InChIInChI=1S/C27H19F4N3O2/c28-26(29,18-9-3-1-4-10-18)22-15-20(34(35)36)16-23(27(30,31)19-11-5-2-6-12-19)21(22)17-24(32)25-13-7-8-14-33-25/h1-16,32H,17H2/b32-24-
InChIKeyJKVKXGVAYXGRCQ-TZHWMEPESA-N
XLogP6.88
TPSA79.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 56.88
H-Bond Donors ≤ 51
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

[5-nitro-2-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118830643
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline
CID 25134109
pyridine-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 161312588
2-(4-nitrophenyl)-N-[[phenyl(pyridin-2-yl)methylidene]amino]acetamide
CID 4522420
2-nitro-1-phenylethanimine
CID 54520017
[2-nitro-6-(trifluoromethyl)phenyl]-pyridin-2-ylmethanone
CID 118836250
(2-methyl-5-nitrophenyl)-pyridin-2-ylmethanone
CID 118813911
(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone
CID 118836157
5-nitro-2-phenylsulfanyl-3-(trifluoromethyl)pyridine
CID 2727288
N-(2,2-difluoro-2-phenylethyl)pyridine-2-carboxamide
CID 162399417
3,5-dinitro-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 40532157

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine?
The IUPAC name of 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine (CID 171060897) is 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine.
What is the SMILES notation for 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine?
The canonical SMILES for 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine is [H]/N=C(/Cc1c(C(F)(F)c2ccccc2)cc([N+](=O)[O-])cc1C(F)(F)c1ccccc1)c1ccccn1.
What is the InChIKey of 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine?
The InChIKey is JKVKXGVAYXGRCQ-TZHWMEPESA-N. The full InChI is InChI=1S/C27H19F4N3O2/c28-26(29,18-9-3-1-4-10-18)22-15-20(34(35)36)16-23(27(30,31)19-11-5-2-6-12-19)21(22)17-24(32)25-13-7-8-14-33-25/h1-16,32H,17H2/b32-24-.
What are the key properties of 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine?
2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine has a molecular weight of 493.46 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[difluoro(phenyl)methyl]-4-nitrophenyl]-1-pyridin-2-ylethanimine is sourced from PubChem (CID 171060897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).