1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine

C13H13BrFNS — CID 65437979

IUPAC1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc(Br)c(F)c2)s1
InChIInChI=1S/C13H13BrFNS/c1-8(16-2)12-5-6-13(17-12)9-3-4-10(14)11(15)7-9/h3-8,16H,1-2H3
InChIKeyMYBOAZJEMGXSJK-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.60
Rot. Bonds3

About 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine

1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine (PubChem CID 65437979) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine
PubChem CID65437979
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC Name1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc(Br)c(F)c2)s1
InChIInChI=1S/C13H13BrFNS/c1-8(16-2)12-5-6-13(17-12)9-3-4-10(14)11(15)7-9/h3-8,16H,1-2H3
InChIKeyMYBOAZJEMGXSJK-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine (CID 65437979) is 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine is CNC(C)c1ccc(-c2ccc(Br)c(F)c2)s1.
What is the InChIKey of 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine?
The InChIKey is MYBOAZJEMGXSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-8(16-2)12-5-6-13(17-12)9-3-4-10(14)11(15)7-9/h3-8,16H,1-2H3.
What are the key properties of 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine?
1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine has a molecular weight of 314.22 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N-methylethanamine is sourced from PubChem (CID 65437979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).