1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine

C12H11FN2O3 — CID 43481225

IUPAC1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
SMILESCNC(c1ccc(F)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H11FN2O3/c1-14-12(8-2-4-9(13)5-3-8)10-6-7-11(18-10)15(16)17/h2-7,12,14H,1H3
InChIKeyGKCZWLUKTKLOFC-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.64
Rot. Bonds4

About 1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine

1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine (PubChem CID 43481225) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
PubChem CID43481225
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
SMILESCNC(c1ccc(F)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H11FN2O3/c1-14-12(8-2-4-9(13)5-3-8)10-6-7-11(18-10)15(16)17/h2-7,12,14H,1H3
InChIKeyGKCZWLUKTKLOFC-UHFFFAOYSA-N
XLogP2.64
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine (CID 43481225) is 1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine is CNC(c1ccc(F)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
The InChIKey is GKCZWLUKTKLOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3/c1-14-12(8-2-4-9(13)5-3-8)10-6-7-11(18-10)15(16)17/h2-7,12,14H,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine?
1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine has a molecular weight of 250.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine is sourced from PubChem (CID 43481225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).