5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine

C9H12BrFN2 — CID 134228861

IUPAC5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)Nc1cc(Br)cc(F)c1N
InChIInChI=1S/C9H12BrFN2/c1-5(2)13-8-4-6(10)3-7(11)9(8)12/h3-5,13H,12H2,1-2H3
InChIKeyCIBDMJBMTHODJH-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.99
Rot. Bonds2

About 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine

5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine (PubChem CID 134228861) has the molecular formula C9H12BrFN2 and a molecular weight of 247.11 g/mol. Its IUPAC name is 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine
PubChem CID134228861
Molecular FormulaC9H12BrFN2
Molecular Weight247.11 g/mol
Exact Mass246.02
IUPAC Name5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCC(C)Nc1cc(Br)cc(F)c1N
InChIInChI=1S/C9H12BrFN2/c1-5(2)13-8-4-6(10)3-7(11)9(8)12/h3-5,13H,12H2,1-2H3
InChIKeyCIBDMJBMTHODJH-UHFFFAOYSA-N
XLogP2.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-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 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine (CID 134228861) is 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine is CC(C)Nc1cc(Br)cc(F)c1N.
What is the InChIKey of 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine?
The InChIKey is CIBDMJBMTHODJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2/c1-5(2)13-8-4-6(10)3-7(11)9(8)12/h3-5,13H,12H2,1-2H3.
What are the key properties of 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine?
5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine has a molecular weight of 247.11 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-1-N-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 134228861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).