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

C13H10BrFN2O2 — CID 43555271

IUPAC5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-6-11(15)12(7-10)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2
InChIKeyKHQSGGTWXMBMCT-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

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

5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 43555271) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
PubChem CID43555271
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-6-11(15)12(7-10)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2
InChIKeyKHQSGGTWXMBMCT-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

5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
5-bromo-N-[(2-ethylphenyl)methyl]-2-fluoroaniline
CID 63423742
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
CID 62811341
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline (CID 43555271) is 5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccccc1CNc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is KHQSGGTWXMBMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-5-6-11(15)12(7-10)16-8-9-3-1-2-4-13(9)17(18)19/h1-7,16H,8H2.
What are the key properties of 5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline?
5-bromo-2-fluoro-N-[(2-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 5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43555271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).