4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline

C15H14BrFN2O2 — CID 107348904

IUPAC4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C15H14BrFN2O2/c1-9-6-12(16)7-10(2)15(9)18-8-11-4-3-5-13(14(11)17)19(20)21/h3-7,18H,8H2,1-2H3
InChIKeySXXDTNDJTWCHOL-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.73
Rot. Bonds4

About 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline

4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline (PubChem CID 107348904) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
PubChem CID107348904
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C15H14BrFN2O2/c1-9-6-12(16)7-10(2)15(9)18-8-11-4-3-5-13(14(11)17)19(20)21/h3-7,18H,8H2,1-2H3
InChIKeySXXDTNDJTWCHOL-UHFFFAOYSA-N
XLogP4.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.73
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

4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28596634
2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
CID 107349380
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107633811
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349390
2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348863
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
CID 107348912
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline?
The IUPAC name of 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline (CID 107348904) is 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline.
What is the SMILES notation for 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline?
The canonical SMILES for 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline is Cc1cc(Br)cc(C)c1NCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline?
The InChIKey is SXXDTNDJTWCHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-9-6-12(16)7-10(2)15(9)18-8-11-4-3-5-13(14(11)17)19(20)21/h3-7,18H,8H2,1-2H3.
What are the key properties of 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline?
4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline has a molecular weight of 353.19 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline is sourced from PubChem (CID 107348904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).