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

C13H9BrF2N2O2 — CID 107349431

IUPAC3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(F)c(Br)c2)c1F
InChIInChI=1S/C13H9BrF2N2O2/c14-10-6-9(4-5-11(10)15)17-7-8-2-1-3-12(13(8)16)18(19)20/h1-6,17H,7H2
InChIKeyJVCOZDNFAITVGY-UHFFFAOYSA-N
MW343.13 g/mol
LogP4.25
Rot. Bonds4

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

3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (PubChem CID 107349431) has the molecular formula C13H9BrF2N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
PubChem CID107349431
Molecular FormulaC13H9BrF2N2O2
Molecular Weight343.13 g/mol
Exact Mass341.98
IUPAC Name3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccc(F)c(Br)c2)c1F
InChIInChI=1S/C13H9BrF2N2O2/c14-10-6-9(4-5-11(10)15)17-7-8-2-1-3-12(13(8)16)18(19)20/h1-6,17H,7H2
InChIKeyJVCOZDNFAITVGY-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 54.25
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-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348863
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
N-(3-bromo-4-fluorophenyl)-2-(2-nitrophenyl)acetamide
CID 115661368
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
CID 107349380
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107633811
4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
CID 107348904

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (CID 107349431) is 3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2ccc(F)c(Br)c2)c1F.
What is the InChIKey of 3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The InChIKey is JVCOZDNFAITVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O2/c14-10-6-9(4-5-11(10)15)17-7-8-2-1-3-12(13(8)16)18(19)20/h1-6,17H,7H2.
What are the key properties of 3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline has a molecular weight of 343.13 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107349431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).