N-(4-bromo-3-fluorophenyl)thietan-3-amine

C9H9BrFNS — CID 130659859

IUPACN-(4-bromo-3-fluorophenyl)thietan-3-amine
SMILESFc1cc(NC2CSC2)ccc1Br
InChIInChI=1S/C9H9BrFNS/c10-8-2-1-6(3-9(8)11)12-7-4-13-5-7/h1-3,7,12H,4-5H2
InChIKeyXJIAZOCNTKOJJM-UHFFFAOYSA-N
MW262.15 g/mol
LogP3.12
Rot. Bonds2

About N-(4-bromo-3-fluorophenyl)thietan-3-amine

N-(4-bromo-3-fluorophenyl)thietan-3-amine (PubChem CID 130659859) has the molecular formula C9H9BrFNS and a molecular weight of 262.15 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)thietan-3-amine.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)thietan-3-amine
PubChem CID130659859
Molecular FormulaC9H9BrFNS
Molecular Weight262.15 g/mol
Exact Mass260.96
IUPAC NameN-(4-bromo-3-fluorophenyl)thietan-3-amine
SMILESFc1cc(NC2CSC2)ccc1Br
InChIInChI=1S/C9H9BrFNS/c10-8-2-1-6(3-9(8)11)12-7-4-13-5-7/h1-3,7,12H,4-5H2
InChIKeyXJIAZOCNTKOJJM-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)thietan-3-amine?
The IUPAC name of N-(4-bromo-3-fluorophenyl)thietan-3-amine (CID 130659859) is N-(4-bromo-3-fluorophenyl)thietan-3-amine.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)thietan-3-amine?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)thietan-3-amine is Fc1cc(NC2CSC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)thietan-3-amine?
The InChIKey is XJIAZOCNTKOJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNS/c10-8-2-1-6(3-9(8)11)12-7-4-13-5-7/h1-3,7,12H,4-5H2.
What are the key properties of N-(4-bromo-3-fluorophenyl)thietan-3-amine?
N-(4-bromo-3-fluorophenyl)thietan-3-amine has a molecular weight of 262.15 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)thietan-3-amine is sourced from PubChem (CID 130659859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).