2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene

C20H11F6NO4 — CID 97178511

IUPAC2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
SMILESO=[N+]([O-])c1cc(Oc2ccccc2C(F)(F)F)ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C20H11F6NO4/c21-19(22,23)13-5-1-3-7-16(13)30-12-9-10-18(15(11-12)27(28)29)31-17-8-4-2-6-14(17)20(24,25)26/h1-11H
InChIKeyJPCXUWGGFPAFJF-UHFFFAOYSA-N
MW443.30 g/mol
LogP7.22
Rot. Bonds5

About 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene

2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene (PubChem CID 97178511) has the molecular formula C20H11F6NO4 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
PubChem CID97178511
Molecular FormulaC20H11F6NO4
Molecular Weight443.30 g/mol
Exact Mass443.06
IUPAC Name2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
SMILESO=[N+]([O-])c1cc(Oc2ccccc2C(F)(F)F)ccc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C20H11F6NO4/c21-19(22,23)13-5-1-3-7-16(13)30-12-9-10-18(15(11-12)27(28)29)31-17-8-4-2-6-14(17)20(24,25)26/h1-11H
InChIKeyJPCXUWGGFPAFJF-UHFFFAOYSA-N
XLogP7.22
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene
CID 86735504
4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
1-bromo-2-[4-nitro-3-(trifluoromethyl)phenoxy]naphthalene
CID 151218252
1,2-dimethoxy-4-(2-nitrophenoxy)benzene
CID 11369382
tris[4-[2-(trifluoromethyl)phenoxy]phenyl]phosphane
CID 87300130
1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 173321598
1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene
CID 139816676
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
2-fluoro-4-[2-(trifluoromethyl)phenoxy]benzaldehyde
CID 22283553
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene (CID 97178511) is 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene is O=[N+]([O-])c1cc(Oc2ccccc2C(F)(F)F)ccc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene?
The InChIKey is JPCXUWGGFPAFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6NO4/c21-19(22,23)13-5-1-3-7-16(13)30-12-9-10-18(15(11-12)27(28)29)31-17-8-4-2-6-14(17)20(24,25)26/h1-11H.
What are the key properties of 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene?
2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene has a molecular weight of 443.30 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 97178511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).