4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene

C13H7F3INO4 — CID 121004215

IUPAC4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene
SMILESO=[N+]([O-])c1cc(I)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H7F3INO4/c14-13(15,16)22-10-4-2-9(3-5-10)21-12-6-1-8(17)7-11(12)18(19)20/h1-7H
InChIKeyFVYMQYFHQOBTDI-UHFFFAOYSA-N
MW425.10 g/mol
LogP4.89
Rot. Bonds4

About 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene

4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene (PubChem CID 121004215) has the molecular formula C13H7F3INO4 and a molecular weight of 425.10 g/mol. Its IUPAC name is 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene.

Molecular Properties

Compound Name4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene
PubChem CID121004215
Molecular FormulaC13H7F3INO4
Molecular Weight425.10 g/mol
Exact Mass424.94
IUPAC Name4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene
SMILESO=[N+]([O-])c1cc(I)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H7F3INO4/c14-13(15,16)22-10-4-2-9(3-5-10)21-12-6-1-8(17)7-11(12)18(19)20/h1-7H
InChIKeyFVYMQYFHQOBTDI-UHFFFAOYSA-N
XLogP4.89
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.10
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
CID 151221940
4-bromo-1-fluoro-2-(4-iodo-2-nitrophenoxy)benzene
CID 114673280
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene
CID 161340579
3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
2-nitro-1,4-bis[2-(trifluoromethyl)phenoxy]benzene
CID 97178511
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
CID 162716127
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene?
The IUPAC name of 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene (CID 121004215) is 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene.
What is the SMILES notation for 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene?
The canonical SMILES for 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene is O=[N+]([O-])c1cc(I)ccc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene?
The InChIKey is FVYMQYFHQOBTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3INO4/c14-13(15,16)22-10-4-2-9(3-5-10)21-12-6-1-8(17)7-11(12)18(19)20/h1-7H.
What are the key properties of 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene?
4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene has a molecular weight of 425.10 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene is sourced from PubChem (CID 121004215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).