4-bromo-2-(3-fluoropropylsulfanyl)aniline

C9H11BrFNS — CID 81106990

IUPAC4-bromo-2-(3-fluoropropylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCCCF
InChIInChI=1S/C9H11BrFNS/c10-7-2-3-8(12)9(6-7)13-5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyKUDNPFLWJFAWFQ-UHFFFAOYSA-N
MW264.16 g/mol
LogP3.48
Rot. Bonds4

About 4-bromo-2-(3-fluoropropylsulfanyl)aniline

4-bromo-2-(3-fluoropropylsulfanyl)aniline (PubChem CID 81106990) has the molecular formula C9H11BrFNS and a molecular weight of 264.16 g/mol. Its IUPAC name is 4-bromo-2-(3-fluoropropylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3-fluoropropylsulfanyl)aniline
PubChem CID81106990
Molecular FormulaC9H11BrFNS
Molecular Weight264.16 g/mol
Exact Mass262.98
IUPAC Name4-bromo-2-(3-fluoropropylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCCCF
InChIInChI=1S/C9H11BrFNS/c10-7-2-3-8(12)9(6-7)13-5-1-4-11/h2-3,6H,1,4-5,12H2
InChIKeyKUDNPFLWJFAWFQ-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(3-fluoropropylsulfanyl)aniline 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-bromo-2-(3-fluoropropylsulfanyl)aniline?
The IUPAC name of 4-bromo-2-(3-fluoropropylsulfanyl)aniline (CID 81106990) is 4-bromo-2-(3-fluoropropylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-2-(3-fluoropropylsulfanyl)aniline?
The canonical SMILES for 4-bromo-2-(3-fluoropropylsulfanyl)aniline is Nc1ccc(Br)cc1SCCCF.
What is the InChIKey of 4-bromo-2-(3-fluoropropylsulfanyl)aniline?
The InChIKey is KUDNPFLWJFAWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNS/c10-7-2-3-8(12)9(6-7)13-5-1-4-11/h2-3,6H,1,4-5,12H2.
What are the key properties of 4-bromo-2-(3-fluoropropylsulfanyl)aniline?
4-bromo-2-(3-fluoropropylsulfanyl)aniline has a molecular weight of 264.16 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-fluoropropylsulfanyl)aniline is sourced from PubChem (CID 81106990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).