4-[(4-fluoro-2-nitrophenyl)methyl]oxane

C12H14FNO3 — CID 90291501

IUPAC4-[(4-fluoro-2-nitrophenyl)methyl]oxane
SMILESO=[N+]([O-])c1cc(F)ccc1CC1CCOCC1
InChIInChI=1S/C12H14FNO3/c13-11-2-1-10(12(8-11)14(15)16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2
InChIKeyMBAFGWFACDEOIR-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.70
Rot. Bonds3

About 4-[(4-fluoro-2-nitrophenyl)methyl]oxane

4-[(4-fluoro-2-nitrophenyl)methyl]oxane (PubChem CID 90291501) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-[(4-fluoro-2-nitrophenyl)methyl]oxane.

Molecular Properties

Compound Name4-[(4-fluoro-2-nitrophenyl)methyl]oxane
PubChem CID90291501
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-[(4-fluoro-2-nitrophenyl)methyl]oxane
SMILESO=[N+]([O-])c1cc(F)ccc1CC1CCOCC1
InChIInChI=1S/C12H14FNO3/c13-11-2-1-10(12(8-11)14(15)16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2
InChIKeyMBAFGWFACDEOIR-UHFFFAOYSA-N
XLogP2.70
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-fluoro-2-nitrophenyl)methyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-nitrophenyl)methyl]oxane?
The IUPAC name of 4-[(4-fluoro-2-nitrophenyl)methyl]oxane (CID 90291501) is 4-[(4-fluoro-2-nitrophenyl)methyl]oxane.
What is the SMILES notation for 4-[(4-fluoro-2-nitrophenyl)methyl]oxane?
The canonical SMILES for 4-[(4-fluoro-2-nitrophenyl)methyl]oxane is O=[N+]([O-])c1cc(F)ccc1CC1CCOCC1.
What is the InChIKey of 4-[(4-fluoro-2-nitrophenyl)methyl]oxane?
The InChIKey is MBAFGWFACDEOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-11-2-1-10(12(8-11)14(15)16)7-9-3-5-17-6-4-9/h1-2,8-9H,3-7H2.
What are the key properties of 4-[(4-fluoro-2-nitrophenyl)methyl]oxane?
4-[(4-fluoro-2-nitrophenyl)methyl]oxane has a molecular weight of 239.25 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-nitrophenyl)methyl]oxane is sourced from PubChem (CID 90291501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).