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

C14H13FN2O3 — CID 60961293

IUPAC4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
SMILESCOc1cc(F)ccc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O3/c1-20-14-8-11(15)5-6-13(14)16-9-10-3-2-4-12(7-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyAHWLMPDYFOQJRX-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.35
Rot. Bonds5

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

4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 60961293) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
PubChem CID60961293
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
SMILESCOc1cc(F)ccc1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O3/c1-20-14-8-11(15)5-6-13(14)16-9-10-3-2-4-12(7-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyAHWLMPDYFOQJRX-UHFFFAOYSA-N
XLogP3.35
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 114452472
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 104791766
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
4-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 43212586

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline (CID 60961293) is 4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline is COc1cc(F)ccc1NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is AHWLMPDYFOQJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-20-14-8-11(15)5-6-13(14)16-9-10-3-2-4-12(7-10)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline?
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 276.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 60961293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).