5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline

C8H5BrF4N2O2 — CID 116736900

IUPAC5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCC(F)(F)F
InChIInChI=1S/C8H5BrF4N2O2/c9-4-1-6(14-3-8(11,12)13)7(15(16)17)2-5(4)10/h1-2,14H,3H2
InChIKeyPFDJDTMNWVLWED-UHFFFAOYSA-N
MW317.04 g/mol
LogP3.47
Rot. Bonds3

About 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline

5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 116736900) has the molecular formula C8H5BrF4N2O2 and a molecular weight of 317.04 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
PubChem CID116736900
Molecular FormulaC8H5BrF4N2O2
Molecular Weight317.04 g/mol
Exact Mass315.95
IUPAC Name5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1NCC(F)(F)F
InChIInChI=1S/C8H5BrF4N2O2/c9-4-1-6(14-3-8(11,12)13)7(15(16)17)2-5(4)10/h1-2,14H,3H2
InChIKeyPFDJDTMNWVLWED-UHFFFAOYSA-N
XLogP3.47
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.04
LogP ≤ 53.47
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'}

Analyze 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
5-bromo-N-(2-cyclopropylethyl)-4-fluoro-2-nitroaniline
CID 116737213
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
5-bromo-N-but-2-ynyl-4-fluoro-2-nitroaniline
CID 116737320
2-(5-bromo-4-fluoro-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 116737296
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
CID 116739576
5-bromo-4-fluoro-2-nitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 116737259

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline (CID 116736900) is 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline is O=[N+]([O-])c1cc(F)c(Br)cc1NCC(F)(F)F.
What is the InChIKey of 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is PFDJDTMNWVLWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF4N2O2/c9-4-1-6(14-3-8(11,12)13)7(15(16)17)2-5(4)10/h1-2,14H,3H2.
What are the key properties of 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline?
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 317.04 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 116736900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).