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

C10H9BrCl2FNS — CID 18725491

IUPAC3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline
SMILESCSc1c(F)cc(NCC=C(Cl)Cl)cc1Br
InChIInChI=1S/C10H9BrCl2FNS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5,15H,3H2,1H3
InChIKeyCTQQHOTUYUZLBM-UHFFFAOYSA-N
MW345.06 g/mol
LogP5.04
Rot. Bonds4

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

3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline (PubChem CID 18725491) has the molecular formula C10H9BrCl2FNS and a molecular weight of 345.06 g/mol. Its IUPAC name is 3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline.

Molecular Properties

Compound Name3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline
PubChem CID18725491
Molecular FormulaC10H9BrCl2FNS
Molecular Weight345.06 g/mol
Exact Mass342.90
IUPAC Name3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline
SMILESCSc1c(F)cc(NCC=C(Cl)Cl)cc1Br
InChIInChI=1S/C10H9BrCl2FNS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5,15H,3H2,1H3
InChIKeyCTQQHOTUYUZLBM-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.06
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline?
The IUPAC name of 3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline (CID 18725491) is 3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline.
What is the SMILES notation for 3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline?
The canonical SMILES for 3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline is CSc1c(F)cc(NCC=C(Cl)Cl)cc1Br.
What is the InChIKey of 3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline?
The InChIKey is CTQQHOTUYUZLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2FNS/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-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline?
3-bromo-N-(3,3-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline has a molecular weight of 345.06 g/mol, XLogP of 5.04, 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-dichloroprop-2-enyl)-5-fluoro-4-methylsulfanylaniline is sourced from PubChem (CID 18725491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).