3-fluoro-N-[(3-nitrophenyl)methyl]aniline

C13H11FN2O2 — CID 783912

IUPAC3-fluoro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2cccc(F)c2)c1
InChIInChI=1S/C13H11FN2O2/c14-11-4-2-5-12(8-11)15-9-10-3-1-6-13(7-10)16(17)18/h1-8,15H,9H2
InChIKeyREMFZQOVIQUKOE-UHFFFAOYSA-N
MW246.24 g/mol
LogP3.35
Rot. Bonds4

About 3-fluoro-N-[(3-nitrophenyl)methyl]aniline

3-fluoro-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 783912) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-fluoro-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[(3-nitrophenyl)methyl]aniline
PubChem CID783912
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name3-fluoro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2cccc(F)c2)c1
InChIInChI=1S/C13H11FN2O2/c14-11-4-2-5-12(8-11)15-9-10-3-1-6-13(7-10)16(17)18/h1-8,15H,9H2
InChIKeyREMFZQOVIQUKOE-UHFFFAOYSA-N
XLogP3.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-fluoro-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-fluoro-N-[(3-nitrophenyl)methyl]aniline (CID 783912) is 3-fluoro-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-fluoro-N-[(3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is REMFZQOVIQUKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c14-11-4-2-5-12(8-11)15-9-10-3-1-6-13(7-10)16(17)18/h1-8,15H,9H2.
What are the key properties of 3-fluoro-N-[(3-nitrophenyl)methyl]aniline?
3-fluoro-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 246.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 783912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).