4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline

C12H6BrClF2N2O2 — CID 66110072

IUPAC4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H6BrClF2N2O2/c13-7-4-12(18(19)20)11(5-10(7)16)17-6-1-2-9(15)8(14)3-6/h1-5,17H
InChIKeyXKQYRHGBAHKNGC-UHFFFAOYSA-N
MW363.55 g/mol
LogP5.03
Rot. Bonds3

About 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline

4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline (PubChem CID 66110072) has the molecular formula C12H6BrClF2N2O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline
PubChem CID66110072
Molecular FormulaC12H6BrClF2N2O2
Molecular Weight363.55 g/mol
Exact Mass361.93
IUPAC Name4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H6BrClF2N2O2/c13-7-4-12(18(19)20)11(5-10(7)16)17-6-1-2-9(15)8(14)3-6/h1-5,17H
InChIKeyXKQYRHGBAHKNGC-UHFFFAOYSA-N
XLogP5.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.03
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

4-(3-chloro-4-fluoroanilino)-3-nitrobenzaldehyde
CID 78907019
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinolin-4-amine
CID 161322524
N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66112630
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
4-bromo-N-[1-(2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 66110274
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
CID 82769588
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine
CID 102806102
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile
CID 103471208
N'-(3-chloro-4-fluorophenyl)-N-(4-chloro-3-nitrophenyl)oxamide
CID 108512810
6-N-(4-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533111

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline?
The IUPAC name of 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline (CID 66110072) is 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(Br)c(F)cc1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline?
The InChIKey is XKQYRHGBAHKNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClF2N2O2/c13-7-4-12(18(19)20)11(5-10(7)16)17-6-1-2-9(15)8(14)3-6/h1-5,17H.
What are the key properties of 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline?
4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline has a molecular weight of 363.55 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-chloro-4-fluorophenyl)-5-fluoro-2-nitroaniline is sourced from PubChem (CID 66110072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).