4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene

C28H16Br2F12N2 — CID 158547745

IUPAC4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)ccc1-c1ccc(Br)cc1C(F)(F)F.Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H6Br2F6.C14H10F6N2/c15-7-1-3-9(11(5-7)13(17,18)19)10-4-2-8(16)6-12(10)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/h1-6H;1-6H,21-22H2
InChIKeyHPIIMHPJNCFIHO-UHFFFAOYSA-N
MW768.23 g/mol
LogP11.47
Rot. Bonds2

About 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene

4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene (PubChem CID 158547745) has the molecular formula C28H16Br2F12N2 and a molecular weight of 768.23 g/mol. Its IUPAC name is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
PubChem CID158547745
Molecular FormulaC28H16Br2F12N2
Molecular Weight768.23 g/mol
Exact Mass765.95
IUPAC Name4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Br)ccc1-c1ccc(Br)cc1C(F)(F)F.Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H6Br2F6.C14H10F6N2/c15-7-1-3-9(11(5-7)13(17,18)19)10-4-2-8(16)6-12(10)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/h1-6H;1-6H,21-22H2
InChIKeyHPIIMHPJNCFIHO-UHFFFAOYSA-N
XLogP11.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.23
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene (CID 158547745) is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene is FC(F)(F)c1cc(Br)ccc1-c1ccc(Br)cc1C(F)(F)F.Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene?
The InChIKey is HPIIMHPJNCFIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2F6.C14H10F6N2/c15-7-1-3-9(11(5-7)13(17,18)19)10-4-2-8(16)6-12(10)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/h1-6H;1-6H,21-22H2.
What are the key properties of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene?
4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene has a molecular weight of 768.23 g/mol, XLogP of 11.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;4-bromo-1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 158547745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).