2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline

C31H12Br3Cl2F13N6O3 — CID 158076009

IUPAC2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline
SMILESN#Cc1cc(C(F)(F)F)cc(Br)c1Cl.N#Cc1cc(C(F)(F)F)cc(Br)c1F.N#Cc1cc(C(F)(F)F)cc(Br)c1N.Nc1c(Cl)cc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H2BrClF3N.C8H2BrF4N.C8H4BrF3N2.C7H4ClF3N2O3/c2*9-6-2-5(8(11,12)13)1-4(3-14)7(6)10;9-6-2-5(8(10,11)12)1-4(3-13)7(6)14;8-4-1-3(16-7(9,10)11)2-5(6(4)12)13(14)15/h2*1-2H;1-2H,14H2;1-2H,12H2
InChIKeyFMJMVBJEXZHFSD-UHFFFAOYSA-N
MW1074.07 g/mol
LogP13.12
Rot. Bonds2

About 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline

2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline (PubChem CID 158076009) has the molecular formula C31H12Br3Cl2F13N6O3 and a molecular weight of 1074.07 g/mol. Its IUPAC name is 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline
PubChem CID158076009
Molecular FormulaC31H12Br3Cl2F13N6O3
Molecular Weight1074.07 g/mol
Exact Mass1069.77
IUPAC Name2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline
SMILESN#Cc1cc(C(F)(F)F)cc(Br)c1Cl.N#Cc1cc(C(F)(F)F)cc(Br)c1F.N#Cc1cc(C(F)(F)F)cc(Br)c1N.Nc1c(Cl)cc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H2BrClF3N.C8H2BrF4N.C8H4BrF3N2.C7H4ClF3N2O3/c2*9-6-2-5(8(11,12)13)1-4(3-14)7(6)10;9-6-2-5(8(10,11)12)1-4(3-13)7(6)14;8-4-1-3(16-7(9,10)11)2-5(6(4)12)13(14)15/h2*1-2H;1-2H,14H2;1-2H,12H2
InChIKeyFMJMVBJEXZHFSD-UHFFFAOYSA-N
XLogP13.12
TPSA175.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.07
LogP ≤ 513.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline (CID 158076009) is 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline is N#Cc1cc(C(F)(F)F)cc(Br)c1Cl.N#Cc1cc(C(F)(F)F)cc(Br)c1F.N#Cc1cc(C(F)(F)F)cc(Br)c1N.Nc1c(Cl)cc(OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline?
The InChIKey is FMJMVBJEXZHFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3N.C8H2BrF4N.C8H4BrF3N2.C7H4ClF3N2O3/c2*9-6-2-5(8(11,12)13)1-4(3-14)7(6)10;9-6-2-5(8(10,11)12)1-4(3-13)7(6)14;8-4-1-3(16-7(9,10)11)2-5(6(4)12)13(14)15/h2*1-2H;1-2H,14H2;1-2H,12H2.
What are the key properties of 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline?
2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline has a molecular weight of 1074.07 g/mol, XLogP of 13.12, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-5-(trifluoromethyl)benzonitrile;3-bromo-2-chloro-5-(trifluoromethyl)benzonitrile;3-bromo-2-fluoro-5-(trifluoromethyl)benzonitrile;2-chloro-6-nitro-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 158076009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).