2-fluoroaniline;nitrobenzene

C12H11FN2O2 — CID 67592435

IUPAC2-fluoroaniline;nitrobenzene
SMILESNc1ccccc1F.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H6FN.C6H5NO2/c7-5-3-1-2-4-6(5)8;8-7(9)6-4-2-1-3-5-6/h1-4H,8H2;1-5H
InChIKeyZEMDOUZMHGKBFF-UHFFFAOYSA-N
MW234.23 g/mol
LogP3.00
Rot. Bonds1

About 2-fluoroaniline;nitrobenzene

2-fluoroaniline;nitrobenzene (PubChem CID 67592435) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-fluoroaniline;nitrobenzene.

Molecular Properties

Compound Name2-fluoroaniline;nitrobenzene
PubChem CID67592435
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name2-fluoroaniline;nitrobenzene
SMILESNc1ccccc1F.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H6FN.C6H5NO2/c7-5-3-1-2-4-6(5)8;8-7(9)6-4-2-1-3-5-6/h1-4H,8H2;1-5H
InChIKeyZEMDOUZMHGKBFF-UHFFFAOYSA-N
XLogP3.00
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroaniline;nitrobenzene?
The IUPAC name of 2-fluoroaniline;nitrobenzene (CID 67592435) is 2-fluoroaniline;nitrobenzene.
What is the SMILES notation for 2-fluoroaniline;nitrobenzene?
The canonical SMILES for 2-fluoroaniline;nitrobenzene is Nc1ccccc1F.O=[N+]([O-])c1ccccc1.
What is the InChIKey of 2-fluoroaniline;nitrobenzene?
The InChIKey is ZEMDOUZMHGKBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN.C6H5NO2/c7-5-3-1-2-4-6(5)8;8-7(9)6-4-2-1-3-5-6/h1-4H,8H2;1-5H.
What are the key properties of 2-fluoroaniline;nitrobenzene?
2-fluoroaniline;nitrobenzene has a molecular weight of 234.23 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroaniline;nitrobenzene is sourced from PubChem (CID 67592435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).