N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline

C12H7BrF2N2O2 — CID 107637212

IUPACN-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1Nc1cc(F)ccc1Br
InChIInChI=1S/C12H7BrF2N2O2/c13-8-5-4-7(14)6-11(8)16-10-3-1-2-9(15)12(10)17(18)19/h1-6,16H
InChIKeyCBRKPKUATNYCBA-UHFFFAOYSA-N
MW329.10 g/mol
LogP4.38
Rot. Bonds3

About N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline

N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline (PubChem CID 107637212) has the molecular formula C12H7BrF2N2O2 and a molecular weight of 329.10 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
PubChem CID107637212
Molecular FormulaC12H7BrF2N2O2
Molecular Weight329.10 g/mol
Exact Mass327.97
IUPAC NameN-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1c(F)cccc1Nc1cc(F)ccc1Br
InChIInChI=1S/C12H7BrF2N2O2/c13-8-5-4-7(14)6-11(8)16-10-3-1-2-9(15)12(10)17(18)19/h1-6,16H
InChIKeyCBRKPKUATNYCBA-UHFFFAOYSA-N
XLogP4.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 54.38
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-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80755297
4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
CID 155047884
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
3-(2,5-dibromoanilino)-2-nitrobenzoic acid
CID 115542274
3-N-(2-bromo-5-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 81261536
N,3-difluoro-2-nitroaniline
CID 87619715
N-(2-bromo-5-fluorophenyl)-3-chloro-2-nitrobenzamide
CID 103753378
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
CID 115542088
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
N-(2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80927963
N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline
CID 80924191

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline?
The IUPAC name of N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline (CID 107637212) is N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline is O=[N+]([O-])c1c(F)cccc1Nc1cc(F)ccc1Br.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline?
The InChIKey is CBRKPKUATNYCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2O2/c13-8-5-4-7(14)6-11(8)16-10-3-1-2-9(15)12(10)17(18)19/h1-6,16H.
What are the key properties of N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline?
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline has a molecular weight of 329.10 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline is sourced from PubChem (CID 107637212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).