4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

C28H18Br2F12N4 — CID 158202468

IUPAC4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(-c2cc(Br)c(N)cc2C(F)(F)F)cc1Br.Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H8Br2F6N2.C14H10F6N2/c15-9-1-5(7(3-11(9)23)13(17,18)19)6-2-10(16)12(24)4-8(6)14(20,21)22;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-4H,23-24H2;1-6H,21-22H2
InChIKeyGBCKPVALNVXTFM-UHFFFAOYSA-N
MW798.26 g/mol
LogP10.64
Rot. Bonds2

About 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (PubChem CID 158202468) has the molecular formula C28H18Br2F12N4 and a molecular weight of 798.26 g/mol. Its IUPAC name is 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
PubChem CID158202468
Molecular FormulaC28H18Br2F12N4
Molecular Weight798.26 g/mol
Exact Mass795.97
IUPAC Name4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c(-c2cc(Br)c(N)cc2C(F)(F)F)cc1Br.Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H8Br2F6N2.C14H10F6N2/c15-9-1-5(7(3-11(9)23)13(17,18)19)6-2-10(16)12(24)4-8(6)14(20,21)22;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-4H,23-24H2;1-6H,21-22H2
InChIKeyGBCKPVALNVXTFM-UHFFFAOYSA-N
XLogP10.64
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.26
LogP ≤ 510.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)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 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (CID 158202468) is 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c(-c2cc(Br)c(N)cc2C(F)(F)F)cc1Br.Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The InChIKey is GBCKPVALNVXTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2F6N2.C14H10F6N2/c15-9-1-5(7(3-11(9)23)13(17,18)19)6-2-10(16)12(24)4-8(6)14(20,21)22;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-4H,23-24H2;1-6H,21-22H2.
What are the key properties of 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline has a molecular weight of 798.26 g/mol, XLogP of 10.64, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-bromo-2-(trifluoromethyl)phenyl]-2-bromo-5-(trifluoromethyl)aniline;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 158202468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).