1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene

C13H6F4INO2 — CID 58133125

IUPAC1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(F)c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C13H6F4INO2/c14-9-4-7(18)2-1-6(9)3-8-12(17)10(15)5-11(16)13(8)19(20)21/h1-2,4-5H,3H2
InChIKeyFIOVVPZSZLMUPI-UHFFFAOYSA-N
MW411.09 g/mol
LogP4.35
Rot. Bonds3

About 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene

1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene (PubChem CID 58133125) has the molecular formula C13H6F4INO2 and a molecular weight of 411.09 g/mol. Its IUPAC name is 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene
PubChem CID58133125
Molecular FormulaC13H6F4INO2
Molecular Weight411.09 g/mol
Exact Mass410.94
IUPAC Name1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cc(F)c(F)c1Cc1ccc(I)cc1F
InChIInChI=1S/C13H6F4INO2/c14-9-4-7(18)2-1-6(9)3-8-12(17)10(15)5-11(16)13(8)19(20)21/h1-2,4-5H,3H2
InChIKeyFIOVVPZSZLMUPI-UHFFFAOYSA-N
XLogP4.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene
CID 58133120
1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
CID 157168509
1-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
CID 160773806
4-[(2-fluoro-4-iodophenyl)methyl]-6-methoxy-5-nitro-1H-indazole
CID 58374340
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]piperidine-4-sulfonamide
CID 58133055
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
1,3-difluoro-5-iodo-2,4-dinitrobenzene
CID 87535078
4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide
CID 14458994
[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 58222272
1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
CID 67924530
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
CID 58133015

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene?
The IUPAC name of 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene (CID 58133125) is 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene?
The canonical SMILES for 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene is O=[N+]([O-])c1c(F)cc(F)c(F)c1Cc1ccc(I)cc1F.
What is the InChIKey of 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene?
The InChIKey is FIOVVPZSZLMUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4INO2/c14-9-4-7(18)2-1-6(9)3-8-12(17)10(15)5-11(16)13(8)19(20)21/h1-2,4-5H,3H2.
What are the key properties of 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene?
1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene has a molecular weight of 411.09 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 58133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).