4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene

C14H7F6NO3 — CID 134630334

IUPAC4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(OC(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H7F6NO3/c15-13(16,17)9-3-1-2-8(6-9)11-7-10(21(22)23)4-5-12(11)24-14(18,19)20/h1-7H
InChIKeyLFWBRHUDMCNHGV-UHFFFAOYSA-N
MW351.20 g/mol
LogP5.18
Rot. Bonds3

About 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene

4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene (PubChem CID 134630334) has the molecular formula C14H7F6NO3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
PubChem CID134630334
Molecular FormulaC14H7F6NO3
Molecular Weight351.20 g/mol
Exact Mass351.03
IUPAC Name4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(OC(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H7F6NO3/c15-13(16,17)9-3-1-2-8(6-9)11-7-10(21(22)23)4-5-12(11)24-14(18,19)20/h1-7H
InChIKeyLFWBRHUDMCNHGV-UHFFFAOYSA-N
XLogP5.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.20
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[3-(3-nitrophenyl)-4-(trifluoromethoxy)phenyl]methanol
CID 142704333
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134621037
2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene
CID 141092980
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
5-nitro-2-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 171663241

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene (CID 134630334) is 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1ccc(OC(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene?
The InChIKey is LFWBRHUDMCNHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NO3/c15-13(16,17)9-3-1-2-8(6-9)11-7-10(21(22)23)4-5-12(11)24-14(18,19)20/h1-7H.
What are the key properties of 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene?
4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene has a molecular weight of 351.20 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 134630334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).