1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine

C15H18BrF2NOS — CID 103207806

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
SMILESCCNC(CCOCC(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C15H18BrF2NOS/c1-2-19-13(6-7-20-8-14(17)18)11-9-21-15-10(11)4-3-5-12(15)16/h3-5,9,13-14,19H,2,6-8H2,1H3
InChIKeyDEWGROOSCFSJIL-UHFFFAOYSA-N
MW378.28 g/mol
LogP4.99
Rot. Bonds8

About 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine

1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine (PubChem CID 103207806) has the molecular formula C15H18BrF2NOS and a molecular weight of 378.28 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
PubChem CID103207806
Molecular FormulaC15H18BrF2NOS
Molecular Weight378.28 g/mol
Exact Mass377.03
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine
SMILESCCNC(CCOCC(F)F)c1csc2c(Br)cccc12
InChIInChI=1S/C15H18BrF2NOS/c1-2-19-13(6-7-20-8-14(17)18)11-9-21-15-10(11)4-3-5-12(15)16/h3-5,9,13-14,19H,2,6-8H2,1H3
InChIKeyDEWGROOSCFSJIL-UHFFFAOYSA-N
XLogP4.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine (CID 103207806) is 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine is CCNC(CCOCC(F)F)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine?
The InChIKey is DEWGROOSCFSJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NOS/c1-2-19-13(6-7-20-8-14(17)18)11-9-21-15-10(11)4-3-5-12(15)16/h3-5,9,13-14,19H,2,6-8H2,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine?
1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine has a molecular weight of 378.28 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-3-(2,2-difluoroethoxy)-N-ethylpropan-1-amine is sourced from PubChem (CID 103207806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).