4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline

C14H13FN2O3 — CID 115981173

IUPAC4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline
SMILESCc1cc(N)ccc1OCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O3/c1-9-4-12(16)2-3-14(9)20-8-10-5-11(15)7-13(6-10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyBJELQJXIUFVMNZ-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.20
Rot. Bonds4

About 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline

4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline (PubChem CID 115981173) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline.

Molecular Properties

Compound Name4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline
PubChem CID115981173
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline
SMILESCc1cc(N)ccc1OCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13FN2O3/c1-9-4-12(16)2-3-14(9)20-8-10-5-11(15)7-13(6-10)17(18)19/h2-7H,8,16H2,1H3
InChIKeyBJELQJXIUFVMNZ-UHFFFAOYSA-N
XLogP3.20
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylbenzene
CID 107662043
1-[(3-fluoro-5-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432395
[3-[(3-fluoro-5-nitrophenyl)methoxy]-6-methyl-2-pyridinyl]methanamine
CID 115980216
4-[(3-fluorophenyl)methoxy]-3-methylaniline
CID 22137933
3-[(3-fluoro-5-nitrophenyl)methoxy]-6-methylpyridine-2-carbaldehyde
CID 115980652
4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene
CID 107691619
5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980595
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 107689434
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 107670429
[3-chloro-4-[(3-fluoro-5-nitrophenyl)methoxy]phenyl]methanol
CID 115980729
4-[(3,5-difluorophenyl)methoxy]-3-methoxyaniline
CID 105402158
2-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 115980639

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline?
The IUPAC name of 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline (CID 115981173) is 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline.
What is the SMILES notation for 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline?
The canonical SMILES for 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline is Cc1cc(N)ccc1OCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline?
The InChIKey is BJELQJXIUFVMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-9-4-12(16)2-3-14(9)20-8-10-5-11(15)7-13(6-10)17(18)19/h2-7H,8,16H2,1H3.
What are the key properties of 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline?
4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline has a molecular weight of 276.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline is sourced from PubChem (CID 115981173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).