3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline

C13H10ClFN2O2 — CID 104835684

IUPAC3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCc1ccccc1F
InChIInChI=1S/C13H10ClFN2O2/c14-10-5-3-7-12(13(10)17(18)19)16-8-9-4-1-2-6-11(9)15/h1-7,16H,8H2
InChIKeyOGWIQKGXDLMZDG-UHFFFAOYSA-N
MW280.69 g/mol
LogP4.00
Rot. Bonds4

About 3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline

3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline (PubChem CID 104835684) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
PubChem CID104835684
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCc1ccccc1F
InChIInChI=1S/C13H10ClFN2O2/c14-10-5-3-7-12(13(10)17(18)19)16-8-9-4-1-2-6-11(9)15/h1-7,16H,8H2
InChIKeyOGWIQKGXDLMZDG-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

3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
CID 133439770
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 104835702
3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
CID 104836032
2,6-dichloro-N-[(2-fluorophenyl)methyl]aniline
CID 65469329
2,3-difluoro-N-[(2-fluorophenyl)methyl]aniline
CID 61075368
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline (CID 104835684) is 3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1c(Cl)cccc1NCc1ccccc1F.
What is the InChIKey of 3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline?
The InChIKey is OGWIQKGXDLMZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c14-10-5-3-7-12(13(10)17(18)19)16-8-9-4-1-2-6-11(9)15/h1-7,16H,8H2.
What are the key properties of 3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline?
3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline 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-N-[(2-fluorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 104835684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).