[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane

C20H20BrF2O2PS — CID 143581504

IUPAC[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane
SMILESCCOP(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br
InChIInChI=1S/C20H20BrF2O2PS/c1-3-24-26(25-4-2)17(12-13-9-10-15(22)16(23)11-13)20-19(21)14-7-5-6-8-18(14)27-20/h5-11,17H,3-4,12H2,1-2H3
InChIKeyHMAHNMALZVWEEC-UHFFFAOYSA-N
MW473.32 g/mol
LogP7.61
Rot. Bonds8

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

[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane (PubChem CID 143581504) has the molecular formula C20H20BrF2O2PS and a molecular weight of 473.32 g/mol. Its IUPAC name is [1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane.

Molecular Properties

Compound Name[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane
PubChem CID143581504
Molecular FormulaC20H20BrF2O2PS
Molecular Weight473.32 g/mol
Exact Mass472.01
IUPAC Name[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane
SMILESCCOP(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br
InChIInChI=1S/C20H20BrF2O2PS/c1-3-24-26(25-4-2)17(12-13-9-10-15(22)16(23)11-13)20-19(21)14-7-5-6-8-18(14)27-20/h5-11,17H,3-4,12H2,1-2H3
InChIKeyHMAHNMALZVWEEC-UHFFFAOYSA-N
XLogP7.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate
CID 87146873
[1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid
CID 87146877
[1-(3-bromo-4-fluoro-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-propan-2-yloxyphosphane
CID 143581511
2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene
CID 24947850
N-[(3,4-difluorophenyl)methyl]-N-[3-(hydroxymethyl)-1-benzothiophen-2-yl]ethanesulfonamide
CID 66907016
magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide
CID 159657627
[1-(3,4-difluorophenyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]hydrazine
CID 105296513
1-(3,4-difluorophenyl)-N-ethylpropan-2-amine
CID 24936146
2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene
CID 67263585
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
1-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 102827313
1-bromo-2-[(3,4-difluorophenyl)methoxy]naphthalene
CID 78909521

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane?
The IUPAC name of [1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane (CID 143581504) is [1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane.
What is the SMILES notation for [1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane?
The canonical SMILES for [1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane is CCOP(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1Br.
What is the InChIKey of [1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane?
The InChIKey is HMAHNMALZVWEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2O2PS/c1-3-24-26(25-4-2)17(12-13-9-10-15(22)16(23)11-13)20-19(21)14-7-5-6-8-18(14)27-20/h5-11,17H,3-4,12H2,1-2H3.
What are the key properties of [1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane?
[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane has a molecular weight of 473.32 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-diethoxyphosphane is sourced from PubChem (CID 143581504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).