1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine

C13H14F3NOS — CID 82006651

IUPAC1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1COCC(F)F
InChIInChI=1S/C13H14F3NOS/c1-17-5-11-8(6-18-7-12(15)16)13-9(14)3-2-4-10(13)19-11/h2-4,12,17H,5-7H2,1H3
InChIKeySBCOONMZGBAQNB-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.54
Rot. Bonds6

About 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine

1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 82006651) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID82006651
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1COCC(F)F
InChIInChI=1S/C13H14F3NOS/c1-17-5-11-8(6-18-7-12(15)16)13-9(14)3-2-4-10(13)19-11/h2-4,12,17H,5-7H2,1H3
InChIKeySBCOONMZGBAQNB-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-fluoro-3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62457697
1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 76943711
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803
1-[4-fluoro-3-(3-methylbut-3-enoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114470846
1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450292
N-[[3-(ethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 62445056
N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 76943724
N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450804
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine
CID 62462981
N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 62455770
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
CID 62439358
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-methylcyclopentanamine
CID 62419083

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine (CID 82006651) is 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine is CNCc1sc2cccc(F)c2c1COCC(F)F.
What is the InChIKey of 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is SBCOONMZGBAQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-17-5-11-8(6-18-7-12(15)16)13-9(14)3-2-4-10(13)19-11/h2-4,12,17H,5-7H2,1H3.
What are the key properties of 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 289.32 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 82006651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).