N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine

C13H12BrF2NS — CID 43224032

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine
SMILESCC(NCc1ccc(Br)s1)c1ccc(F)cc1F
InChIInChI=1S/C13H12BrF2NS/c1-8(11-4-2-9(15)6-12(11)16)17-7-10-3-5-13(14)18-10/h2-6,8,17H,7H2,1H3
InChIKeyLBLNIFAMLBIBNT-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.64
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine

N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine (PubChem CID 43224032) has the molecular formula C13H12BrF2NS and a molecular weight of 332.21 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine
PubChem CID43224032
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine
SMILESCC(NCc1ccc(Br)s1)c1ccc(F)cc1F
InChIInChI=1S/C13H12BrF2NS/c1-8(11-4-2-9(15)6-12(11)16)17-7-10-3-5-13(14)18-10/h2-6,8,17H,7H2,1H3
InChIKeyLBLNIFAMLBIBNT-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.64
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-(2,4-difluorophenyl)ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine (CID 43224032) is N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine is CC(NCc1ccc(Br)s1)c1ccc(F)cc1F.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine?
The InChIKey is LBLNIFAMLBIBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-8(11-4-2-9(15)6-12(11)16)17-7-10-3-5-13(14)18-10/h2-6,8,17H,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine?
N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-difluorophenyl)ethanamine has a molecular weight of 332.21 g/mol, XLogP of 4.64, 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-(2,4-difluorophenyl)ethanamine is sourced from PubChem (CID 43224032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).