4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline

C11H9BrFNS — CID 65283355

IUPAC4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline
SMILESCc1cc(Br)c(-c2ccc(N)cc2F)s1
InChIInChI=1S/C11H9BrFNS/c1-6-4-9(12)11(15-6)8-3-2-7(14)5-10(8)13/h2-5H,14H2,1H3
InChIKeyZGPXNSJLGKHVGW-UHFFFAOYSA-N
MW286.17 g/mol
LogP4.21
Rot. Bonds1

About 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline

4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline (PubChem CID 65283355) has the molecular formula C11H9BrFNS and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline
PubChem CID65283355
Molecular FormulaC11H9BrFNS
Molecular Weight286.17 g/mol
Exact Mass284.96
IUPAC Name4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline
SMILESCc1cc(Br)c(-c2ccc(N)cc2F)s1
InChIInChI=1S/C11H9BrFNS/c1-6-4-9(12)11(15-6)8-3-2-7(14)5-10(8)13/h2-5H,14H2,1H3
InChIKeyZGPXNSJLGKHVGW-UHFFFAOYSA-N
XLogP4.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline?
The IUPAC name of 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline (CID 65283355) is 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline.
What is the SMILES notation for 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline?
The canonical SMILES for 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline is Cc1cc(Br)c(-c2ccc(N)cc2F)s1.
What is the InChIKey of 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline?
The InChIKey is ZGPXNSJLGKHVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNS/c1-6-4-9(12)11(15-6)8-3-2-7(14)5-10(8)13/h2-5H,14H2,1H3.
What are the key properties of 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline?
4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline has a molecular weight of 286.17 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylthiophen-2-yl)-3-fluoroaniline is sourced from PubChem (CID 65283355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).