1,4-difluoro-2-(nitromethyl)benzene

C7H5F2NO2 — CID 22129642

IUPAC1,4-difluoro-2-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1cc(F)ccc1F
InChIInChI=1S/C7H5F2NO2/c8-6-1-2-7(9)5(3-6)4-10(11)12/h1-3H,4H2
InChIKeyFQZUBIOQFRQARA-UHFFFAOYSA-N
MW173.12 g/mol
LogP1.74
Rot. Bonds2

About 1,4-difluoro-2-(nitromethyl)benzene

1,4-difluoro-2-(nitromethyl)benzene (PubChem CID 22129642) has the molecular formula C7H5F2NO2 and a molecular weight of 173.12 g/mol. Its IUPAC name is 1,4-difluoro-2-(nitromethyl)benzene.

Molecular Properties

Compound Name1,4-difluoro-2-(nitromethyl)benzene
PubChem CID22129642
Molecular FormulaC7H5F2NO2
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name1,4-difluoro-2-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1cc(F)ccc1F
InChIInChI=1S/C7H5F2NO2/c8-6-1-2-7(9)5(3-6)4-10(11)12/h1-3H,4H2
InChIKeyFQZUBIOQFRQARA-UHFFFAOYSA-N
XLogP1.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1,4-difluoro-2-(nitromethyl)benzene?
The IUPAC name of 1,4-difluoro-2-(nitromethyl)benzene (CID 22129642) is 1,4-difluoro-2-(nitromethyl)benzene.
What is the SMILES notation for 1,4-difluoro-2-(nitromethyl)benzene?
The canonical SMILES for 1,4-difluoro-2-(nitromethyl)benzene is O=[N+]([O-])Cc1cc(F)ccc1F.
What is the InChIKey of 1,4-difluoro-2-(nitromethyl)benzene?
The InChIKey is FQZUBIOQFRQARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO2/c8-6-1-2-7(9)5(3-6)4-10(11)12/h1-3H,4H2.
What are the key properties of 1,4-difluoro-2-(nitromethyl)benzene?
1,4-difluoro-2-(nitromethyl)benzene has a molecular weight of 173.12 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-(nitromethyl)benzene is sourced from PubChem (CID 22129642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).