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

C13H10ClFN2O2 — CID 784287

IUPAC3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O2/c14-11-7-10(5-6-12(11)15)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2
InChIKeyVXCKNVBXPCASKQ-UHFFFAOYSA-N
MW280.69 g/mol
LogP4.00
Rot. Bonds4

About 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline

3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 784287) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
PubChem CID784287
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O2/c14-11-7-10(5-6-12(11)15)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2
InChIKeyVXCKNVBXPCASKQ-UHFFFAOYSA-N
XLogP4.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 54.00
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 3-chloro-4-fluoro-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-[(2-chlorophenyl)methyl]-2-nitroaniline
CID 3794164
4-fluoro-2-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 791676
N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 3834013
4-fluoro-2-methyl-N-(2-nitrobenzyl)aniline
CID 792179
N-(3,5-dichlorophenyl)-N-(2-fluorobenzyl)amine
CID 834546
(3-Chloro-4-fluoro-phenyl)-(2-fluoro-benzyl)-amine
CID 834562
(3-Chloro-4-fluorophenyl)(3-nitrobenzyl)amine
CID 784432
(3,4-Difluorophenyl)(2-nitrobenzyl)amine
CID 784459
(3-Fluorophenyl)(3-nitrobenzyl)amine
CID 783912
(5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine
CID 784221
2-(3-fluorophenyl)-N-(2-nitrobenzyl)ethanamine
CID 1723493
4-chloro-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 2764975

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline (CID 784287) is 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccccc1CNc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is VXCKNVBXPCASKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-11-7-10(5-6-12(11)15)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2.
What are the key properties of 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline?
3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 280.69 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 784287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).