4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline

C13H10BrFN2O2 — CID 79768219

IUPAC4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccccc2F)ccc1Br
InChIInChI=1S/C13H10BrFN2O2/c14-11-6-5-10(7-13(11)17(18)19)16-8-9-3-1-2-4-12(9)15/h1-7,16H,8H2
InChIKeyVJKDMDPGBXOAFK-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

About 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline

4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline (PubChem CID 79768219) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
PubChem CID79768219
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccccc2F)ccc1Br
InChIInChI=1S/C13H10BrFN2O2/c14-11-6-5-10(7-13(11)17(18)19)16-8-9-3-1-2-4-12(9)15/h1-7,16H,8H2
InChIKeyVJKDMDPGBXOAFK-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-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline
CID 79754427
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
CID 79753840
N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline
CID 80700535
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline (CID 79768219) is 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline is O=[N+]([O-])c1cc(NCc2ccccc2F)ccc1Br.
What is the InChIKey of 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline?
The InChIKey is VJKDMDPGBXOAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-11-6-5-10(7-13(11)17(18)19)16-8-9-3-1-2-4-12(9)15/h1-7,16H,8H2.
What are the key properties of 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline?
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline 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 4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 79768219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).