4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine

C13H10BrF3N2 — CID 65484973

IUPAC4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H10BrF3N2/c14-8-1-6-12(11(7-8)13(15,16)17)19-10-4-2-9(18)3-5-10/h1-7,19H,18H2
InChIKeyDBCYHTPJKQCAQU-UHFFFAOYSA-N
MW331.14 g/mol
LogP4.79
Rot. Bonds2

About 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine

4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine (PubChem CID 65484973) has the molecular formula C13H10BrF3N2 and a molecular weight of 331.14 g/mol. Its IUPAC name is 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine
PubChem CID65484973
Molecular FormulaC13H10BrF3N2
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(Br)cc2C(F)(F)F)cc1
InChIInChI=1S/C13H10BrF3N2/c14-8-1-6-12(11(7-8)13(15,16)17)19-10-4-2-9(18)3-5-10/h1-7,19H,18H2
InChIKeyDBCYHTPJKQCAQU-UHFFFAOYSA-N
XLogP4.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine 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-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine (CID 65484973) is 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine is Nc1ccc(Nc2ccc(Br)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine?
The InChIKey is DBCYHTPJKQCAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2/c14-8-1-6-12(11(7-8)13(15,16)17)19-10-4-2-9(18)3-5-10/h1-7,19H,18H2.
What are the key properties of 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine?
4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine has a molecular weight of 331.14 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-bromo-2-(trifluoromethyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 65484973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).