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

C13H10BrFN2O2 — CID 107348863

IUPAC2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccccc2Br)c1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-1-2-6-11(10)16-8-9-4-3-7-12(13(9)15)17(18)19/h1-7,16H,8H2
InChIKeyHOKPANLOJMRLRS-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

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

2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (PubChem CID 107348863) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
PubChem CID107348863
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cccc(CNc2ccccc2Br)c1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-1-2-6-11(10)16-8-9-4-3-7-12(13(9)15)17(18)19/h1-7,16H,8H2
InChIKeyHOKPANLOJMRLRS-UHFFFAOYSA-N
XLogP4.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 54.11
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

3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107633811
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
2-bromo-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062431
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
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
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The IUPAC name of 2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline (CID 107348863) is 2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cccc(CNc2ccccc2Br)c1F.
What is the InChIKey of 2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
The InChIKey is HOKPANLOJMRLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-5-1-2-6-11(10)16-8-9-4-3-7-12(13(9)15)17(18)19/h1-7,16H,8H2.
What are the key properties of 2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline?
2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline has a molecular weight of 325.14 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107348863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).