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

C13H12F2N2O4 — CID 43768592

IUPAC1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccccc2OC(F)F)o1
InChIInChI=1S/C13H12F2N2O4/c14-13(15)21-11-4-2-1-3-9(11)7-16-8-10-5-6-12(20-10)17(18)19/h1-6,13,16H,7-8H2
InChIKeyCGBIGUDFIIICNA-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.08
Rot. Bonds7

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

1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine (PubChem CID 43768592) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine
PubChem CID43768592
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ccccc2OC(F)F)o1
InChIInChI=1S/C13H12F2N2O4/c14-13(15)21-11-4-2-1-3-9(11)7-16-8-10-5-6-12(20-10)17(18)19/h1-6,13,16H,7-8H2
InChIKeyCGBIGUDFIIICNA-UHFFFAOYSA-N
XLogP3.08
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 62879581
N-[(4,5-dibromofuran-2-yl)methyl]-1-[2-(difluoromethoxy)phenyl]methanamine
CID 62084106
1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 60811675
1-[2-(difluoromethoxy)phenyl]-N-[(2,3-dimethylphenyl)methyl]methanamine
CID 60711287
1-cyclobutyl-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 43298345
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855239
1-[2-(difluoromethoxy)phenyl]-N-methoxymethanamine
CID 115280691
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
(2R)-1-[[2-(difluoromethoxy)phenyl]methylamino]propan-2-ol
CID 93033134
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111865530
N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethoxypropan-1-amine
CID 115655473
N-[2-[[2-(difluoromethoxy)phenyl]methylamino]ethyl]-2-methylpropanamide
CID 28651324

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine (CID 43768592) is 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCc2ccccc2OC(F)F)o1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The InChIKey is CGBIGUDFIIICNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c14-13(15)21-11-4-2-1-3-9(11)7-16-8-10-5-6-12(20-10)17(18)19/h1-6,13,16H,7-8H2.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine?
1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine has a molecular weight of 298.25 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine is sourced from PubChem (CID 43768592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).