N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline

C13H8BrF3N2O2 — CID 114381283

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C13H8BrF3N2O2/c14-8-2-1-7(12(3-8)19(20)21)6-18-11-5-9(15)4-10(16)13(11)17/h1-5,18H,6H2
InChIKeyWQAWPHMHFXKZEA-UHFFFAOYSA-N
MW361.12 g/mol
LogP4.39
Rot. Bonds4

About N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline

N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline (PubChem CID 114381283) has the molecular formula C13H8BrF3N2O2 and a molecular weight of 361.12 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
PubChem CID114381283
Molecular FormulaC13H8BrF3N2O2
Molecular Weight361.12 g/mol
Exact Mass359.97
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C13H8BrF3N2O2/c14-8-2-1-7(12(3-8)19(20)21)6-18-11-5-9(15)4-10(16)13(11)17/h1-5,18H,6H2
InChIKeyWQAWPHMHFXKZEA-UHFFFAOYSA-N
XLogP4.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline 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

4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
N-[(4-bromo-2-nitrophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114381464
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
CID 33473873
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline (CID 114381283) is N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline is O=[N+]([O-])c1cc(Br)ccc1CNc1cc(F)cc(F)c1F.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline?
The InChIKey is WQAWPHMHFXKZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2/c14-8-2-1-7(12(3-8)19(20)21)6-18-11-5-9(15)4-10(16)13(11)17/h1-5,18H,6H2.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline?
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline has a molecular weight of 361.12 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline is sourced from PubChem (CID 114381283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).