N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine

C12H9F3N2O3 — CID 43483140

IUPACN-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine
SMILESCNC(c1ccc([N+](=O)[O-])o1)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H9F3N2O3/c1-16-12(9-2-3-10(20-9)17(18)19)11-7(14)4-6(13)5-8(11)15/h2-5,12,16H,1H3
InChIKeyYJTNKIIGYVAMDU-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.91
Rot. Bonds4

About N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine

N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine (PubChem CID 43483140) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine
PubChem CID43483140
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC NameN-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine
SMILESCNC(c1ccc([N+](=O)[O-])o1)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H9F3N2O3/c1-16-12(9-2-3-10(20-9)17(18)19)11-7(14)4-6(13)5-8(11)15/h2-5,12,16H,1H3
InChIKeyYJTNKIIGYVAMDU-UHFFFAOYSA-N
XLogP2.91
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.91
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 N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine?
The IUPAC name of N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine (CID 43483140) is N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine.
What is the SMILES notation for N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine?
The canonical SMILES for N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine is CNC(c1ccc([N+](=O)[O-])o1)c1c(F)cc(F)cc1F.
What is the InChIKey of N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine?
The InChIKey is YJTNKIIGYVAMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-16-12(9-2-3-10(20-9)17(18)19)11-7(14)4-6(13)5-8(11)15/h2-5,12,16H,1H3.
What are the key properties of N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine?
N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine has a molecular weight of 286.21 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(5-nitrofuran-2-yl)-1-(2,4,6-trifluorophenyl)methanamine is sourced from PubChem (CID 43483140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).