[[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C14H12BrF5NO4PS — CID 175683072

IUPAC[[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCCC(F)(F)F)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C14H12BrF5NO4PS/c15-10-8-6-7(12(22)21-5-1-4-13(16,17)18)2-3-9(8)27-11(10)14(19,20)26(23,24)25/h2-3,6H,1,4-5H2,(H,21,22)(H2,23,24,25)
InChIKeyZOKUMFDKJMGRGO-UHFFFAOYSA-N
MW496.19 g/mol
LogP4.96
Rot. Bonds6

About [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683072) has the molecular formula C14H12BrF5NO4PS and a molecular weight of 496.19 g/mol. Its IUPAC name is [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683072
Molecular FormulaC14H12BrF5NO4PS
Molecular Weight496.19 g/mol
Exact Mass494.93
IUPAC Name[[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCCCC(F)(F)F)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C14H12BrF5NO4PS/c15-10-8-6-7(12(22)21-5-1-4-13(16,17)18)2-3-9(8)27-11(10)14(19,20)26(23,24)25/h2-3,6H,1,4-5H2,(H,21,22)(H2,23,24,25)
InChIKeyZOKUMFDKJMGRGO-UHFFFAOYSA-N
XLogP4.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.19
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683072) is [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(NCCCC(F)(F)F)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is ZOKUMFDKJMGRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF5NO4PS/c15-10-8-6-7(12(22)21-5-1-4-13(16,17)18)2-3-9(8)27-11(10)14(19,20)26(23,24)25/h2-3,6H,1,4-5H2,(H,21,22)(H2,23,24,25).
What are the key properties of [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 496.19 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-(4,4,4-trifluorobutylcarbamoyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).