2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene

C8H4F5NO4 — CID 46311619

IUPAC2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OC(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C8H4F5NO4/c9-7(10)17-6-3-4(14(15)16)1-2-5(6)18-8(11,12)13/h1-3,7H
InChIKeyWSEBPWTXRGLVBK-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.09
Rot. Bonds4

About 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene

2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene (PubChem CID 46311619) has the molecular formula C8H4F5NO4 and a molecular weight of 273.11 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
PubChem CID46311619
Molecular FormulaC8H4F5NO4
Molecular Weight273.11 g/mol
Exact Mass273.01
IUPAC Name2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OC(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C8H4F5NO4/c9-7(10)17-6-3-4(14(15)16)1-2-5(6)18-8(11,12)13/h1-3,7H
InChIKeyWSEBPWTXRGLVBK-UHFFFAOYSA-N
XLogP3.09
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.09
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

4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
[4-nitro-2-(trifluoromethoxy)phenyl]hydrazine
CID 118807665
[4-nitro-2-(trifluoromethoxy)phenyl]methanol
CID 171028715
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
CID 121228509
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619047
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene (CID 46311619) is 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene is O=[N+]([O-])c1ccc(OC(F)(F)F)c(OC(F)F)c1.
What is the InChIKey of 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene?
The InChIKey is WSEBPWTXRGLVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO4/c9-7(10)17-6-3-4(14(15)16)1-2-5(6)18-8(11,12)13/h1-3,7H.
What are the key properties of 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene?
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene has a molecular weight of 273.11 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 46311619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).