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

C7H3F3INO3 — CID 56604200

IUPAC2-iodo-4-nitro-1-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OC(F)(F)F)c(I)c1
InChIInChI=1S/C7H3F3INO3/c8-7(9,10)15-6-2-1-4(12(13)14)3-5(6)11/h1-3H
InChIKeyUCHXFOSROGVONK-UHFFFAOYSA-N
MW333.00 g/mol
LogP3.10
Rot. Bonds2

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

2-iodo-4-nitro-1-(trifluoromethoxy)benzene (PubChem CID 56604200) has the molecular formula C7H3F3INO3 and a molecular weight of 333.00 g/mol. Its IUPAC name is 2-iodo-4-nitro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-iodo-4-nitro-1-(trifluoromethoxy)benzene
PubChem CID56604200
Molecular FormulaC7H3F3INO3
Molecular Weight333.00 g/mol
Exact Mass332.91
IUPAC Name2-iodo-4-nitro-1-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1ccc(OC(F)(F)F)c(I)c1
InChIInChI=1S/C7H3F3INO3/c8-7(9,10)15-6-2-1-4(12(13)14)3-5(6)11/h1-3H
InChIKeyUCHXFOSROGVONK-UHFFFAOYSA-N
XLogP3.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.00
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
CID 22311166
[4-nitro-2-(trifluoromethoxy)phenyl]hydrazine
CID 118807665
[4-nitro-2-(trifluoromethoxy)phenyl]methanol
CID 171028715
4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619047
(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 59315508
4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
CID 134630334
1-iodo-2-nitro-3-(trifluoromethoxy)benzene
CID 118807896

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-iodo-4-nitro-1-(trifluoromethoxy)benzene (CID 56604200) is 2-iodo-4-nitro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-iodo-4-nitro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-iodo-4-nitro-1-(trifluoromethoxy)benzene is O=[N+]([O-])c1ccc(OC(F)(F)F)c(I)c1.
What is the InChIKey of 2-iodo-4-nitro-1-(trifluoromethoxy)benzene?
The InChIKey is UCHXFOSROGVONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3INO3/c8-7(9,10)15-6-2-1-4(12(13)14)3-5(6)11/h1-3H.
What are the key properties of 2-iodo-4-nitro-1-(trifluoromethoxy)benzene?
2-iodo-4-nitro-1-(trifluoromethoxy)benzene has a molecular weight of 333.00 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 56604200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).