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

C13H10ClFN2O2 — CID 28878908

IUPAC2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H10ClFN2O2/c14-12-7-10(15)4-5-13(12)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2
InChIKeyMOHPGXLVIKWEIC-UHFFFAOYSA-N
MW280.69 g/mol
LogP4.00
Rot. Bonds4

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

2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 28878908) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
PubChem CID28878908
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H10ClFN2O2/c14-12-7-10(15)4-5-13(12)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2
InChIKeyMOHPGXLVIKWEIC-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'}

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Related Compounds

5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
4-chloro-8-fluoro-N-[(3-nitrophenyl)methyl]quinolin-7-amine
CID 133299263
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
2-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline
CID 28878919
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
N-[(3-chlorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707301
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline (CID 28878908) is 2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2ccc(F)cc2Cl)c1.
What is the InChIKey of 2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is MOHPGXLVIKWEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-12-7-10(15)4-5-13(12)16-8-9-2-1-3-11(6-9)17(18)19/h1-7,16H,8H2.
What are the key properties of 2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline?
2-chloro-4-fluoro-N-[(3-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 2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 28878908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).