[3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine

C14H12F2N2O3 — CID 79880994

IUPAC[3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1cc(F)c(OCc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H12F2N2O3/c15-11-5-9(7-17)6-12(16)14(11)21-8-10-3-1-2-4-13(10)18(19)20/h1-6H,7-8,17H2
InChIKeyHUMSFFZPNKTHLA-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.91
Rot. Bonds5

About [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine

[3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine (PubChem CID 79880994) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine
PubChem CID79880994
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name[3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine
SMILESNCc1cc(F)c(OCc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H12F2N2O3/c15-11-5-9(7-17)6-12(16)14(11)21-8-10-3-1-2-4-13(10)18(19)20/h1-6H,7-8,17H2
InChIKeyHUMSFFZPNKTHLA-UHFFFAOYSA-N
XLogP2.91
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
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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Related Compounds

1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
CID 112788058
1-chloro-2-fluoro-4-[(2-nitrophenyl)methoxy]benzene
CID 82727180
5-(bromomethyl)-1,3-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 10784024
[3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine
CID 115951977
[2-[(3-fluoro-4-nitrophenyl)methoxy]-3-methylphenyl]methanamine
CID 115951857
(2-nitrophenyl)methoxymethanamine
CID 175012109
[5-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanamine
CID 60877744
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
2-[2-[(5-fluoro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 60905408
3-fluoro-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 103850077

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine?
The IUPAC name of [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine (CID 79880994) is [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine?
The canonical SMILES for [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine is NCc1cc(F)c(OCc2ccccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine?
The InChIKey is HUMSFFZPNKTHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c15-11-5-9(7-17)6-12(16)14(11)21-8-10-3-1-2-4-13(10)18(19)20/h1-6H,7-8,17H2.
What are the key properties of [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine?
[3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine has a molecular weight of 294.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-[(2-nitrophenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 79880994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).