4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline

C14H13FN2O2 — CID 792179

IUPAC4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline
SMILESCc1cc(F)ccc1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O2/c1-10-8-12(15)6-7-13(10)16-9-11-4-2-3-5-14(11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyLLCLJJUVMRHIPN-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.65
Rot. Bonds4

About 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline

4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 792179) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline
PubChem CID792179
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline
SMILESCc1cc(F)ccc1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O2/c1-10-8-12(15)6-7-13(10)16-9-11-4-2-3-5-14(11)17(18)19/h2-8,16H,9H2,1H3
InChIKeyLLCLJJUVMRHIPN-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.65
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'}

Analyze 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline 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-methyl-1-(3-nitrophenyl)methanamine
CID 409439
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-(4-Fluorophenyl)-4-methylbenzylamine
CID 292877
N-benzyl-4-fluoroaniline
CID 913402
N-Ethyl-2-methyl-4-nitroaniline
CID 643521
N-benzyl-2-nitroaniline
CID 521800
N-benzyl-4-nitroaniline
CID 84342
Benzenemethanamine, 4-nitro-N-propyl-, hydrochloride (1:1)
CID 109563
N1-(4-Fluorobenzyl)-3-nitro-1,4-phenylenediamine
CID 20096587
4-fluoro-2-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 791676
1-(4-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
N-(2-fluorobenzyl)-N'-(4-nitrophenyl)urea
CID 2955413

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline (CID 792179) is 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline is Cc1cc(F)ccc1NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is LLCLJJUVMRHIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-10-8-12(15)6-7-13(10)16-9-11-4-2-3-5-14(11)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline?
4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 260.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 792179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).