[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine

C13H11BrFNS — CID 63805947

IUPAC[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Br)cc1Sc1ccccc1F
InChIInChI=1S/C13H11BrFNS/c14-10-6-5-9(8-16)13(7-10)17-12-4-2-1-3-11(12)15/h1-7H,8,16H2
InChIKeyJLECQUCHSZUXFT-UHFFFAOYSA-N
MW312.21 g/mol
LogP4.20
Rot. Bonds3

About [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine

[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine (PubChem CID 63805947) has the molecular formula C13H11BrFNS and a molecular weight of 312.21 g/mol. Its IUPAC name is [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine
PubChem CID63805947
Molecular FormulaC13H11BrFNS
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Br)cc1Sc1ccccc1F
InChIInChI=1S/C13H11BrFNS/c14-10-6-5-9(8-16)13(7-10)17-12-4-2-1-3-11(12)15/h1-7H,8,16H2
InChIKeyJLECQUCHSZUXFT-UHFFFAOYSA-N
XLogP4.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine?
The IUPAC name of [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine (CID 63805947) is [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine?
The canonical SMILES for [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine is NCc1ccc(Br)cc1Sc1ccccc1F.
What is the InChIKey of [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine?
The InChIKey is JLECQUCHSZUXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNS/c14-10-6-5-9(8-16)13(7-10)17-12-4-2-1-3-11(12)15/h1-7H,8,16H2.
What are the key properties of [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine?
[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine has a molecular weight of 312.21 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 63805947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).