N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline

C13H10BrFN2O2 — CID 43433452

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-6-11(15)9(7-10)8-16-12-3-1-2-4-13(12)17(18)19/h1-7,16H,8H2
InChIKeyWRWONEQCFLLHHO-UHFFFAOYSA-N
MW325.14 g/mol
LogP4.11
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline

N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline (PubChem CID 43433452) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
PubChem CID43433452
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1cc(Br)ccc1F
InChIInChI=1S/C13H10BrFN2O2/c14-10-5-6-11(15)9(7-10)8-16-12-3-1-2-4-13(12)17(18)19/h1-7,16H,8H2
InChIKeyWRWONEQCFLLHHO-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-nitrophenyl)methyl]aniline
CID 43555271
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitropyridin-3-amine
CID 115586003
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 79827105
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79174054

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline (CID 43433452) is N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline?
The InChIKey is WRWONEQCFLLHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-10-5-6-11(15)9(7-10)8-16-12-3-1-2-4-13(12)17(18)19/h1-7,16H,8H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline?
N-[(5-bromo-2-fluorophenyl)methyl]-2-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 N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 43433452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).