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

C13H9BrClFN2O2 — CID 107349313

IUPAC2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(Cl)cc2Br)c1F
InChIInChI=1S/C13H9BrClFN2O2/c14-10-6-9(15)4-5-11(10)17-7-8-2-1-3-12(13(8)16)18(19)20/h1-6,17H,7H2
InChIKeySONGATRIBIFEDW-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.76
Rot. Bonds4

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

2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (PubChem CID 107349313) has the molecular formula C13H9BrClFN2O2 and a molecular weight of 359.58 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
PubChem CID107349313
Molecular FormulaC13H9BrClFN2O2
Molecular Weight359.58 g/mol
Exact Mass357.95
IUPAC Name2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(Cl)cc2Br)c1F
InChIInChI=1S/C13H9BrClFN2O2/c14-10-6-9(15)4-5-11(10)17-7-8-2-1-3-12(13(8)16)18(19)20/h1-6,17H,7H2
InChIKeySONGATRIBIFEDW-UHFFFAOYSA-N
XLogP4.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.76
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
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
CID 107348912
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107633811
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
2-chloro-4,6-difluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349390
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The IUPAC name of 2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (CID 107349313) is 2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2ccc(Cl)cc2Br)c1F.
What is the InChIKey of 2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The InChIKey is SONGATRIBIFEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O2/c14-10-6-9(15)4-5-11(10)17-7-8-2-1-3-12(13(8)16)18(19)20/h1-6,17H,7H2.
What are the key properties of 2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline has a molecular weight of 359.58 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107349313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).