N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine

C13H11F3N2O3 — CID 62879581

IUPACN-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)11-4-2-1-3-9(11)7-17-8-10-5-6-12(21-10)18(19)20/h1-6,17H,7-8H2
InChIKeyKJLKKVWCJQIMPI-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.50
Rot. Bonds5

About N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine

N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine (PubChem CID 62879581) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
PubChem CID62879581
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC NameN-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)11-4-2-1-3-9(11)7-17-8-10-5-6-12(21-10)18(19)20/h1-6,17H,7-8H2
InChIKeyKJLKKVWCJQIMPI-UHFFFAOYSA-N
XLogP3.50
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.50
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-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine (CID 62879581) is N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine is O=[N+]([O-])c1ccc(CNCc2ccccc2C(F)(F)F)o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is KJLKKVWCJQIMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)11-4-2-1-3-9(11)7-17-8-10-5-6-12(21-10)18(19)20/h1-6,17H,7-8H2.
What are the key properties of N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine?
N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 300.24 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 62879581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).