2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine

C31H17F6N3O6 — CID 141068095

IUPAC2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3cccnc3-c3ccc(Oc4ccc([N+](=O)[O-])cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C31H17F6N3O6/c32-30(33,34)25-16-20(39(41)42)7-13-27(25)45-22-9-3-18(4-10-22)24-2-1-15-38-29(24)19-5-11-23(12-6-19)46-28-14-8-21(40(43)44)17-26(28)31(35,36)37/h1-17H
InChIKeyWXHBNNVSWZVGQC-UHFFFAOYSA-N
MW641.48 g/mol
LogP9.85
Rot. Bonds8

About 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine

2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine (PubChem CID 141068095) has the molecular formula C31H17F6N3O6 and a molecular weight of 641.48 g/mol. Its IUPAC name is 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine.

Molecular Properties

Compound Name2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine
PubChem CID141068095
Molecular FormulaC31H17F6N3O6
Molecular Weight641.48 g/mol
Exact Mass641.10
IUPAC Name2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3cccnc3-c3ccc(Oc4ccc([N+](=O)[O-])cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C31H17F6N3O6/c32-30(33,34)25-16-20(39(41)42)7-13-27(25)45-22-9-3-18(4-10-22)24-2-1-15-38-29(24)19-5-11-23(12-6-19)46-28-14-8-21(40(43)44)17-26(28)31(35,36)37/h1-17H
InChIKeyWXHBNNVSWZVGQC-UHFFFAOYSA-N
XLogP9.85
TPSA117.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.48
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium
CID 11131427
3-[4-Nitro-2-(2-phenylethoxy)phenyl]pyridine
CID 118735167
3-[4-Nitro-2-(3-phenylpropoxy)phenyl]pyridine
CID 118735168
2-(6-pentafluoroethyl-2,2-bisfluoromethyl-2H-1-benzopyran-4-yl)pyridine N-oxide
CID 44329557
[2-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]pyridin-1-ium-1-yl]iminomethylideneazanide
CID 44330060
[2-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]pyridin-1-ium-1-yl]-nitroazanide
CID 44330078
2-(2,2-Dimethyl-6-nitrochromen-4-yl)-1-oxidopyridin-1-ium
CID 44368120
4-(4-Trifluoromethylphenyl)-2,6-bis[4-(4-amino-2-trifluoromethylphenoxy)phenyl]pyridine
CID 134822603
4-(4-Trifluoromethylphenyl)-2,6-bis[4-(4-nitro-2-trifluoromethylphenoxy)phenyl]pyridine
CID 134822611
(Z)-N-[2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyridin-1-ium-1-yl]benzenecarboximidate
CID 44329985
(1Z)-N-[2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyridin-1-ium-1-yl]ethanimidate
CID 44330084
N-[2-[2,2-bis(fluoromethyl)-6-nitrochromen-4-yl]pyridin-1-ium-1-yl]-N'-phenylcarbamimidate
CID 44330098

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine?
The IUPAC name of 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine (CID 141068095) is 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine.
What is the SMILES notation for 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine?
The canonical SMILES for 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine is O=[N+]([O-])c1ccc(Oc2ccc(-c3cccnc3-c3ccc(Oc4ccc([N+](=O)[O-])cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine?
The InChIKey is WXHBNNVSWZVGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F6N3O6/c32-30(33,34)25-16-20(39(41)42)7-13-27(25)45-22-9-3-18(4-10-22)24-2-1-15-38-29(24)19-5-11-23(12-6-19)46-28-14-8-21(40(43)44)17-26(28)31(35,36)37/h1-17H.
What are the key properties of 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine?
2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine has a molecular weight of 641.48 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]pyridine is sourced from PubChem (CID 141068095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).