[1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane

C19H17BrF3OPS — CID 143581511

IUPAC[1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane
SMILESCC(C)OPC(Cc1ccc(F)c(F)c1)c1sc2cccc(F)c2c1Br
InChIInChI=1S/C19H17BrF3OPS/c1-10(2)24-25-15(9-11-6-7-12(21)14(23)8-11)19-18(20)17-13(22)4-3-5-16(17)26-19/h3-8,10,15,25H,9H2,1-2H3
InChIKeySRBXYZVAZVLYLO-UHFFFAOYSA-N
MW461.28 g/mol
LogP7.38
Rot. Bonds6

About [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane

[1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane (PubChem CID 143581511) has the molecular formula C19H17BrF3OPS and a molecular weight of 461.28 g/mol. Its IUPAC name is [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane.

Molecular Properties

Compound Name[1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane
PubChem CID143581511
Molecular FormulaC19H17BrF3OPS
Molecular Weight461.28 g/mol
Exact Mass459.99
IUPAC Name[1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane
SMILESCC(C)OPC(Cc1ccc(F)c(F)c1)c1sc2cccc(F)c2c1Br
InChIInChI=1S/C19H17BrF3OPS/c1-10(2)24-25-15(9-11-6-7-12(21)14(23)8-11)19-18(20)17-13(22)4-3-5-16(17)26-19/h3-8,10,15,25H,9H2,1-2H3
InChIKeySRBXYZVAZVLYLO-UHFFFAOYSA-N
XLogP7.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.28
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane?
The IUPAC name of [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane (CID 143581511) is [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane.
What is the SMILES notation for [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane?
The canonical SMILES for [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane is CC(C)OPC(Cc1ccc(F)c(F)c1)c1sc2cccc(F)c2c1Br.
What is the InChIKey of [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane?
The InChIKey is SRBXYZVAZVLYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3OPS/c1-10(2)24-25-15(9-11-6-7-12(21)14(23)8-11)19-18(20)17-13(22)4-3-5-16(17)26-19/h3-8,10,15,25H,9H2,1-2H3.
What are the key properties of [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane?
[1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane has a molecular weight of 461.28 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane is sourced from PubChem (CID 143581511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).