N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine

C14H15BrFNOS — CID 112551244

IUPACN-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
SMILESCOc1cccc(F)c1C(C)NCc1sccc1Br
InChIInChI=1S/C14H15BrFNOS/c1-9(17-8-13-10(15)6-7-19-13)14-11(16)4-3-5-12(14)18-2/h3-7,9,17H,8H2,1-2H3
InChIKeyAEFBWYSYLVUYMJ-UHFFFAOYSA-N
MW344.25 g/mol
LogP4.51
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine

N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine (PubChem CID 112551244) has the molecular formula C14H15BrFNOS and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
PubChem CID112551244
Molecular FormulaC14H15BrFNOS
Molecular Weight344.25 g/mol
Exact Mass343.00
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
SMILESCOc1cccc(F)c1C(C)NCc1sccc1Br
InChIInChI=1S/C14H15BrFNOS/c1-9(17-8-13-10(15)6-7-19-13)14-11(16)4-3-5-12(14)18-2/h3-7,9,17H,8H2,1-2H3
InChIKeyAEFBWYSYLVUYMJ-UHFFFAOYSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(3-bromothiophen-2-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81387303
N-benzyl-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115655768
N-[(3-bromophenyl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115655771
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 115704747
N-[(3,4-difluorophenyl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 115655779
1-(2-fluoro-6-methoxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 112695110
(1S)-1-(2-fluoro-6-methoxyphenyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 97334414
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 113350949
1-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 112700389
1-(2-fluoro-6-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 112700351
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propan-2-amine
CID 115705454
1-(2-fluoro-6-methoxyphenyl)-N-(pyridazin-3-ylmethyl)ethanamine
CID 106895281

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine (CID 112551244) is N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine is COc1cccc(F)c1C(C)NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine?
The InChIKey is AEFBWYSYLVUYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNOS/c1-9(17-8-13-10(15)6-7-19-13)14-11(16)4-3-5-12(14)18-2/h3-7,9,17H,8H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine?
N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine has a molecular weight of 344.25 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-1-(2-fluoro-6-methoxyphenyl)ethanamine is sourced from PubChem (CID 112551244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).