N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine

C13H13BrFNS — CID 43182689

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1ccc(Br)s1)c1cccc(F)c1
InChIInChI=1S/C13H13BrFNS/c1-9(10-3-2-4-11(15)7-10)16-8-12-5-6-13(14)17-12/h2-7,9,16H,8H2,1H3
InChIKeyCOKUVUZGXNPZKP-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.50
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine

N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 43182689) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID43182689
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1ccc(Br)s1)c1cccc(F)c1
InChIInChI=1S/C13H13BrFNS/c1-9(10-3-2-4-11(15)7-10)16-8-12-5-6-13(14)17-12/h2-7,9,16H,8H2,1H3
InChIKeyCOKUVUZGXNPZKP-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine (CID 43182689) is N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine is CC(NCc1ccc(Br)s1)c1cccc(F)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is COKUVUZGXNPZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-9(10-3-2-4-11(15)7-10)16-8-12-5-6-13(14)17-12/h2-7,9,16H,8H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine?
N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 314.22 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 43182689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).