N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine

C16H20FNOS — CID 62455583

IUPACN-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine
SMILESCC(C)OCc1c(CNC2CC2)sc2cccc(F)c12
InChIInChI=1S/C16H20FNOS/c1-10(2)19-9-12-15(8-18-11-6-7-11)20-14-5-3-4-13(17)16(12)14/h3-5,10-11,18H,6-9H2,1-2H3
InChIKeyTWCBESCXBILFBR-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.22
Rot. Bonds6

About N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine

N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine (PubChem CID 62455583) has the molecular formula C16H20FNOS and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine
PubChem CID62455583
Molecular FormulaC16H20FNOS
Molecular Weight293.41 g/mol
Exact Mass293.12
IUPAC NameN-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine
SMILESCC(C)OCc1c(CNC2CC2)sc2cccc(F)c12
InChIInChI=1S/C16H20FNOS/c1-10(2)19-9-12-15(8-18-11-6-7-11)20-14-5-3-4-13(17)16(12)14/h3-5,10-11,18H,6-9H2,1-2H3
InChIKeyTWCBESCXBILFBR-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine (CID 62455583) is N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine is CC(C)OCc1c(CNC2CC2)sc2cccc(F)c12.
What is the InChIKey of N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is TWCBESCXBILFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNOS/c1-10(2)19-9-12-15(8-18-11-6-7-11)20-14-5-3-4-13(17)16(12)14/h3-5,10-11,18H,6-9H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine?
N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 293.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62455583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).