1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine

C12H13F2NOS — CID 114378304

IUPAC1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cc(F)c(F)cc2c1COC
InChIInChI=1S/C12H13F2NOS/c1-15-5-12-8(6-16-2)7-3-9(13)10(14)4-11(7)17-12/h3-4,15H,5-6H2,1-2H3
InChIKeyYAESTKNDRWFZRM-UHFFFAOYSA-N
MW257.30 g/mol
LogP3.05
Rot. Bonds4

About 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine

1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 114378304) has the molecular formula C12H13F2NOS and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID114378304
Molecular FormulaC12H13F2NOS
Molecular Weight257.30 g/mol
Exact Mass257.07
IUPAC Name1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cc(F)c(F)cc2c1COC
InChIInChI=1S/C12H13F2NOS/c1-15-5-12-8(6-16-2)7-3-9(13)10(14)4-11(7)17-12/h3-4,15H,5-6H2,1-2H3
InChIKeyYAESTKNDRWFZRM-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62445616
1-[7-methoxy-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114378405
[3-(methoxymethyl)-5,6-dimethyl-1-benzothiophen-2-yl]methanamine
CID 114378169
1-[4-fluoro-3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62457697
(5,6-difluoro-3-propyl-1-benzothiophen-2-yl)methanamine
CID 114378284
N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378133
N-methyl-1-(3,5,6-trimethyl-1-benzothiophen-2-yl)methanamine
CID 81047775
1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 82006651
N-methyl-1-[5-methyl-3-(2-methylpropyl)-1-benzothiophen-2-yl]methanamine
CID 114377984
1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 76943711
N-methyl-1-(9-propyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine
CID 114378449
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (CID 114378304) is 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is CNCc1sc2cc(F)c(F)cc2c1COC.
What is the InChIKey of 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is YAESTKNDRWFZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c1-15-5-12-8(6-16-2)7-3-9(13)10(14)4-11(7)17-12/h3-4,15H,5-6H2,1-2H3.
What are the key properties of 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 257.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-difluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 114378304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).