2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline

C15H9Br3F6N2O — CID 160960727

IUPAC2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline
SMILESNc1c(Br)cc(C(F)(F)F)cc1Br.Nc1c(Br)cc(C(F)(F)F)cc1C=O
InChIInChI=1S/C8H5BrF3NO.C7H4Br2F3N/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13;8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-3H,13H2;1-2H,13H2
InChIKeySWYYNDQAYLXQBX-UHFFFAOYSA-N
MW586.95 g/mol
LogP6.68
Rot. Bonds1

About 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline

2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline (PubChem CID 160960727) has the molecular formula C15H9Br3F6N2O and a molecular weight of 586.95 g/mol. Its IUPAC name is 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline
PubChem CID160960727
Molecular FormulaC15H9Br3F6N2O
Molecular Weight586.95 g/mol
Exact Mass583.82
IUPAC Name2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline
SMILESNc1c(Br)cc(C(F)(F)F)cc1Br.Nc1c(Br)cc(C(F)(F)F)cc1C=O
InChIInChI=1S/C8H5BrF3NO.C7H4Br2F3N/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13;8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-3H,13H2;1-2H,13H2
InChIKeySWYYNDQAYLXQBX-UHFFFAOYSA-N
XLogP6.68
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.95
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline?
The IUPAC name of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline (CID 160960727) is 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline is Nc1c(Br)cc(C(F)(F)F)cc1Br.Nc1c(Br)cc(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline?
The InChIKey is SWYYNDQAYLXQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO.C7H4Br2F3N/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13;8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-3H,13H2;1-2H,13H2.
What are the key properties of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline?
2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline has a molecular weight of 586.95 g/mol, XLogP of 6.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline is sourced from PubChem (CID 160960727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).