[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine

C12H11F4NOS — CID 62443877

IUPAC[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2cccc(F)c2c1COCC(F)(F)F
InChIInChI=1S/C12H11F4NOS/c13-8-2-1-3-9-11(8)7(10(4-17)19-9)5-18-6-12(14,15)16/h1-3H,4-6,17H2
InChIKeyJDFCRGXZSHEKPX-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.58
Rot. Bonds4

About [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine

[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine (PubChem CID 62443877) has the molecular formula C12H11F4NOS and a molecular weight of 293.29 g/mol. Its IUPAC name is [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine
PubChem CID62443877
Molecular FormulaC12H11F4NOS
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2cccc(F)c2c1COCC(F)(F)F
InChIInChI=1S/C12H11F4NOS/c13-8-2-1-3-9-11(8)7(10(4-17)19-9)5-18-6-12(14,15)16/h1-3H,4-6,17H2
InChIKeyJDFCRGXZSHEKPX-UHFFFAOYSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine (CID 62443877) is [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine is NCc1sc2cccc(F)c2c1COCC(F)(F)F.
What is the InChIKey of [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine?
The InChIKey is JDFCRGXZSHEKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NOS/c13-8-2-1-3-9-11(8)7(10(4-17)19-9)5-18-6-12(14,15)16/h1-3H,4-6,17H2.
What are the key properties of [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine?
[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine has a molecular weight of 293.29 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62443877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).