[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane

C19H19BrF5O3PS — CID 168954918

IUPAC[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane
SMILESC#Cc1cc(OCCCC(F)(F)F)c2sc(C(F)(F)P(OCC)OCC)c(Br)c2c1
InChIInChI=1S/C19H19BrF5O3PS/c1-4-12-10-13-15(20)17(19(24,25)29(27-5-2)28-6-3)30-16(13)14(11-12)26-9-7-8-18(21,22)23/h1,10-11H,5-9H2,2-3H3
InChIKeyRIJLVAQWAYUYMC-UHFFFAOYSA-N
MW533.29 g/mol
LogP7.80
Rot. Bonds10

About [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane

[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane (PubChem CID 168954918) has the molecular formula C19H19BrF5O3PS and a molecular weight of 533.29 g/mol. Its IUPAC name is [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane.

Molecular Properties

Compound Name[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane
PubChem CID168954918
Molecular FormulaC19H19BrF5O3PS
Molecular Weight533.29 g/mol
Exact Mass531.99
IUPAC Name[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane
SMILESC#Cc1cc(OCCCC(F)(F)F)c2sc(C(F)(F)P(OCC)OCC)c(Br)c2c1
InChIInChI=1S/C19H19BrF5O3PS/c1-4-12-10-13-15(20)17(19(24,25)29(27-5-2)28-6-3)30-16(13)14(11-12)26-9-7-8-18(21,22)23/h1,10-11H,5-9H2,2-3H3
InChIKeyRIJLVAQWAYUYMC-UHFFFAOYSA-N
XLogP7.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.29
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane?
The IUPAC name of [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane (CID 168954918) is [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane.
What is the SMILES notation for [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane?
The canonical SMILES for [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane is C#Cc1cc(OCCCC(F)(F)F)c2sc(C(F)(F)P(OCC)OCC)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane?
The InChIKey is RIJLVAQWAYUYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF5O3PS/c1-4-12-10-13-15(20)17(19(24,25)29(27-5-2)28-6-3)30-16(13)14(11-12)26-9-7-8-18(21,22)23/h1,10-11H,5-9H2,2-3H3.
What are the key properties of [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane?
[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane has a molecular weight of 533.29 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane is sourced from PubChem (CID 168954918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).