1-iodo-2-nitro-3-(trifluoromethoxy)benzene

C7H3F3INO3 — CID 118807896

IUPAC1-iodo-2-nitro-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1c(I)cccc1OC(F)(F)F
InChIInChI=1S/C7H3F3INO3/c8-7(9,10)15-5-3-1-2-4(11)6(5)12(13)14/h1-3H
InChIKeyXJERFTFVHPLSCR-UHFFFAOYSA-N
MW333.00 g/mol
LogP3.10
Rot. Bonds2

About 1-iodo-2-nitro-3-(trifluoromethoxy)benzene

1-iodo-2-nitro-3-(trifluoromethoxy)benzene (PubChem CID 118807896) has the molecular formula C7H3F3INO3 and a molecular weight of 333.00 g/mol. Its IUPAC name is 1-iodo-2-nitro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-iodo-2-nitro-3-(trifluoromethoxy)benzene
PubChem CID118807896
Molecular FormulaC7H3F3INO3
Molecular Weight333.00 g/mol
Exact Mass332.91
IUPAC Name1-iodo-2-nitro-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1c(I)cccc1OC(F)(F)F
InChIInChI=1S/C7H3F3INO3/c8-7(9,10)15-5-3-1-2-4(11)6(5)12(13)14/h1-3H
InChIKeyXJERFTFVHPLSCR-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

1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene
CID 164862165
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026
2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579
2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
CID 170837030
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
N-[2-(trifluoromethoxy)phenyl]nitramide
CID 70612792
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380
[2-nitro-6-(trifluoromethoxy)phenyl]boronic acid
CID 171028781
5-iodo-4-methyl-3-nitro-2-(trifluoromethoxy)pyridine
CID 134666993

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-nitro-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-iodo-2-nitro-3-(trifluoromethoxy)benzene (CID 118807896) is 1-iodo-2-nitro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-iodo-2-nitro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-iodo-2-nitro-3-(trifluoromethoxy)benzene is O=[N+]([O-])c1c(I)cccc1OC(F)(F)F.
What is the InChIKey of 1-iodo-2-nitro-3-(trifluoromethoxy)benzene?
The InChIKey is XJERFTFVHPLSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3INO3/c8-7(9,10)15-5-3-1-2-4(11)6(5)12(13)14/h1-3H.
What are the key properties of 1-iodo-2-nitro-3-(trifluoromethoxy)benzene?
1-iodo-2-nitro-3-(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 1-iodo-2-nitro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 118807896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).