5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline

C13H9BrClFN2O2 — CID 115980452

IUPAC5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(CNc2cc(Br)ccc2Cl)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-9-1-2-12(15)13(5-9)17-7-8-3-10(16)6-11(4-8)18(19)20/h1-6,17H,7H2
InChIKeyUOXXKZRKNLJIED-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.76
Rot. Bonds4

About 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline

5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline (PubChem CID 115980452) has the molecular formula C13H9BrClFN2O2 and a molecular weight of 359.58 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
PubChem CID115980452
Molecular FormulaC13H9BrClFN2O2
Molecular Weight359.58 g/mol
Exact Mass357.95
IUPAC Name5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(F)cc(CNc2cc(Br)ccc2Cl)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-9-1-2-12(15)13(5-9)17-7-8-3-10(16)6-11(4-8)18(19)20/h1-6,17H,7H2
InChIKeyUOXXKZRKNLJIED-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

4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107788816
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
2,6-dibromo-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107598763
2-chloro-5-nitro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050855
3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 115980233
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
4-[(5-bromo-2-chloroanilino)methyl]-2,6-difluorophenol
CID 79891306
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The IUPAC name of 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline (CID 115980452) is 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(F)cc(CNc2cc(Br)ccc2Cl)c1.
What is the InChIKey of 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
The InChIKey is UOXXKZRKNLJIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O2/c14-9-1-2-12(15)13(5-9)17-7-8-3-10(16)6-11(4-8)18(19)20/h1-6,17H,7H2.
What are the key properties of 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline?
5-bromo-2-chloro-N-[(3-fluoro-5-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 5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline is sourced from PubChem (CID 115980452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).