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

C15H11F3INO2 — CID 58133120

IUPAC1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene
SMILESCCc1cc(F)c(F)c(Cc2ccc(I)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H11F3INO2/c1-2-8-6-13(17)14(18)11(15(8)20(21)22)5-9-3-4-10(19)7-12(9)16/h3-4,6-7H,2,5H2,1H3
InChIKeyFXNMBHLUJSGSNV-UHFFFAOYSA-N
MW421.16 g/mol
LogP4.77
Rot. Bonds4

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

1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene (PubChem CID 58133120) has the molecular formula C15H11F3INO2 and a molecular weight of 421.16 g/mol. Its IUPAC name is 1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene
PubChem CID58133120
Molecular FormulaC15H11F3INO2
Molecular Weight421.16 g/mol
Exact Mass420.98
IUPAC Name1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene
SMILESCCc1cc(F)c(F)c(Cc2ccc(I)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H11F3INO2/c1-2-8-6-13(17)14(18)11(15(8)20(21)22)5-9-3-4-10(19)7-12(9)16/h3-4,6-7H,2,5H2,1H3
InChIKeyFXNMBHLUJSGSNV-UHFFFAOYSA-N
XLogP4.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.16
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene
CID 58133125
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]-2-[ethyl(methyl)amino]ethanesulfonamide
CID 58133017
5-bromo-1-ethyl-3-fluoro-2-nitrobenzene
CID 118807869
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
N-ethyl-N-[(2-fluoro-4-iodophenyl)methyl]ethanamine
CID 90022808
N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2,5-dimethylfuran-3-sulfonamide
CID 58133015
2-chloro-1-ethyl-4-iodobenzene
CID 71044998
(3-butyl-3-fluoroazetidin-1-yl)-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]methanone
CID 58483541
4-bromo-N-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzamide
CID 14458994

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene?
The IUPAC name of 1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene (CID 58133120) is 1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene?
The canonical SMILES for 1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene is CCc1cc(F)c(F)c(Cc2ccc(I)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene?
The InChIKey is FXNMBHLUJSGSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3INO2/c1-2-8-6-13(17)14(18)11(15(8)20(21)22)5-9-3-4-10(19)7-12(9)16/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene?
1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene has a molecular weight of 421.16 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene is sourced from PubChem (CID 58133120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).