1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene

C13H7F4NO3 — CID 46189714

IUPAC1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene
SMILESCOc1c(F)c(F)c(-c2ccccc2[N+](=O)[O-])c(F)c1F
InChIInChI=1S/C13H7F4NO3/c1-21-13-11(16)9(14)8(10(15)12(13)17)6-4-2-3-5-7(6)18(19)20/h2-5H,1H3
InChIKeyQXKDZMUEDDGKCG-UHFFFAOYSA-N
MW301.19 g/mol
LogP3.83
Rot. Bonds3

About 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene

1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene (PubChem CID 46189714) has the molecular formula C13H7F4NO3 and a molecular weight of 301.19 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene
PubChem CID46189714
Molecular FormulaC13H7F4NO3
Molecular Weight301.19 g/mol
Exact Mass301.04
IUPAC Name1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene
SMILESCOc1c(F)c(F)c(-c2ccccc2[N+](=O)[O-])c(F)c1F
InChIInChI=1S/C13H7F4NO3/c1-21-13-11(16)9(14)8(10(15)12(13)17)6-4-2-3-5-7(6)18(19)20/h2-5H,1H3
InChIKeyQXKDZMUEDDGKCG-UHFFFAOYSA-N
XLogP3.83
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene (CID 46189714) is 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene is COc1c(F)c(F)c(-c2ccccc2[N+](=O)[O-])c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene?
The InChIKey is QXKDZMUEDDGKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO3/c1-21-13-11(16)9(14)8(10(15)12(13)17)6-4-2-3-5-7(6)18(19)20/h2-5H,1H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene?
1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene has a molecular weight of 301.19 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-methoxy-6-(2-nitrophenyl)benzene is sourced from PubChem (CID 46189714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).