3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline

C10H9Br3FNS — CID 18725489

IUPAC3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline
SMILESCSc1c(F)cc(NCC=C(Br)Br)cc1Br
InChIInChI=1S/C10H9Br3FNS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5,15H,3H2,1H3
InChIKeyNGNGJOMQHBKYKO-UHFFFAOYSA-N
MW433.97 g/mol
LogP5.35
Rot. Bonds4

About 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline

3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline (PubChem CID 18725489) has the molecular formula C10H9Br3FNS and a molecular weight of 433.97 g/mol. Its IUPAC name is 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline
PubChem CID18725489
Molecular FormulaC10H9Br3FNS
Molecular Weight433.97 g/mol
Exact Mass430.80
IUPAC Name3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline
SMILESCSc1c(F)cc(NCC=C(Br)Br)cc1Br
InChIInChI=1S/C10H9Br3FNS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5,15H,3H2,1H3
InChIKeyNGNGJOMQHBKYKO-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.97
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline 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 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline?
The IUPAC name of 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline (CID 18725489) is 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline.
What is the SMILES notation for 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline?
The canonical SMILES for 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline is CSc1c(F)cc(NCC=C(Br)Br)cc1Br.
What is the InChIKey of 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline?
The InChIKey is NGNGJOMQHBKYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br3FNS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5,15H,3H2,1H3.
What are the key properties of 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline?
3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline has a molecular weight of 433.97 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,3-dibromoprop-2-enyl)-5-fluoro-4-methylsulfanylaniline is sourced from PubChem (CID 18725489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).