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

C14H9F3INO3 — CID 157168509

IUPAC1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
SMILESCOc1cc(F)c([N+](=O)[O-])c(Cc2ccc(I)cc2F)c1F
InChIInChI=1S/C14H9F3INO3/c1-22-12-6-11(16)14(19(20)21)9(13(12)17)4-7-2-3-8(18)5-10(7)15/h2-3,5-6H,4H2,1H3
InChIKeyANEQPEARTIFPND-UHFFFAOYSA-N
MW423.13 g/mol
LogP4.22
Rot. Bonds4

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

1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene (PubChem CID 157168509) has the molecular formula C14H9F3INO3 and a molecular weight of 423.13 g/mol. Its IUPAC name is 1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
PubChem CID157168509
Molecular FormulaC14H9F3INO3
Molecular Weight423.13 g/mol
Exact Mass422.96
IUPAC Name1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene
SMILESCOc1cc(F)c([N+](=O)[O-])c(Cc2ccc(I)cc2F)c1F
InChIInChI=1S/C14H9F3INO3/c1-22-12-6-11(16)14(19(20)21)9(13(12)17)4-7-2-3-8(18)5-10(7)15/h2-3,5-6H,4H2,1H3
InChIKeyANEQPEARTIFPND-UHFFFAOYSA-N
XLogP4.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.13
LogP ≤ 54.22
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

1,2,5-trifluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-nitrobenzene
CID 58133125
1-ethyl-4,5-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-2-nitrobenzene
CID 58133120
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]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide
CID 162165267
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
(3-fluoro-5-methoxy-4-nitrophenyl)methanol
CID 67256643
2-fluoro-1-methoxy-3-(2-methylprop-2-enyl)-4-nitrobenzene
CID 58071374
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
1-ethyl-4-iodo-2-methoxybenzene
CID 90338673
1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene
CID 158839893
1-(4-iodo-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66079975

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene?
The IUPAC name of 1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene (CID 157168509) is 1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene.
What is the SMILES notation for 1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene?
The canonical SMILES for 1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene is COc1cc(F)c([N+](=O)[O-])c(Cc2ccc(I)cc2F)c1F.
What is the InChIKey of 1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene?
The InChIKey is ANEQPEARTIFPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3INO3/c1-22-12-6-11(16)14(19(20)21)9(13(12)17)4-7-2-3-8(18)5-10(7)15/h2-3,5-6H,4H2,1H3.
What are the key properties of 1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene?
1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene has a molecular weight of 423.13 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-3-[(2-fluoro-4-iodophenyl)methyl]-5-methoxy-2-nitrobenzene is sourced from PubChem (CID 157168509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).