3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline

C14H12BrFN2O2 — CID 107633811

IUPAC3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H12BrFN2O2/c1-9-11(15)5-3-6-12(9)17-8-10-4-2-7-13(14(10)16)18(19)20/h2-7,17H,8H2,1H3
InChIKeyWPMMYYFXBWIVFB-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.42
Rot. Bonds4

About 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline

3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline (PubChem CID 107633811) has the molecular formula C14H12BrFN2O2 and a molecular weight of 339.16 g/mol. Its IUPAC name is 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
PubChem CID107633811
Molecular FormulaC14H12BrFN2O2
Molecular Weight339.16 g/mol
Exact Mass338.01
IUPAC Name3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H12BrFN2O2/c1-9-11(15)5-3-6-12(9)17-8-10-4-2-7-13(14(10)16)18(19)20/h2-7,17H,8H2,1H3
InChIKeyWPMMYYFXBWIVFB-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.42
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

2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348863
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-2-methylaniline
CID 107630349
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
CID 107348904
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
CID 107348912
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 18512135
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline (CID 107633811) is 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline is Cc1c(Br)cccc1NCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline?
The InChIKey is WPMMYYFXBWIVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O2/c1-9-11(15)5-3-6-12(9)17-8-10-4-2-7-13(14(10)16)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline?
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline has a molecular weight of 339.16 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline is sourced from PubChem (CID 107633811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).