[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium

C13H16BrF2NO3PS+ — CID 168955122

IUPAC[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2cc([NH3+])ccc2c1Br
InChIInChI=1S/C13H15BrF2NO3PS/c1-3-19-21(18,20-4-2)13(15,16)12-11(14)9-6-5-8(17)7-10(9)22-12/h5-7H,3-4,17H2,1-2H3/p+1
InChIKeyPKYJLNIJZPKCKV-UHFFFAOYSA-O
MW415.22 g/mol
LogP4.85
Rot. Bonds6

About [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium

[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium (PubChem CID 168955122) has the molecular formula C13H16BrF2NO3PS+ and a molecular weight of 415.22 g/mol. Its IUPAC name is [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium.

Molecular Properties

Compound Name[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium
PubChem CID168955122
Molecular FormulaC13H16BrF2NO3PS+
Molecular Weight415.22 g/mol
Exact Mass413.97
IUPAC Name[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2cc([NH3+])ccc2c1Br
InChIInChI=1S/C13H15BrF2NO3PS/c1-3-19-21(18,20-4-2)13(15,16)12-11(14)9-6-5-8(17)7-10(9)22-12/h5-7H,3-4,17H2,1-2H3/p+1
InChIKeyPKYJLNIJZPKCKV-UHFFFAOYSA-O
XLogP4.85
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.22
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium?
The IUPAC name of [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium (CID 168955122) is [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium.
What is the SMILES notation for [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium?
The canonical SMILES for [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium is CCOP(=O)(OCC)C(F)(F)c1sc2cc([NH3+])ccc2c1Br.
What is the InChIKey of [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium?
The InChIKey is PKYJLNIJZPKCKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15BrF2NO3PS/c1-3-19-21(18,20-4-2)13(15,16)12-11(14)9-6-5-8(17)7-10(9)22-12/h5-7H,3-4,17H2,1-2H3/p+1.
What are the key properties of [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium?
[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium has a molecular weight of 415.22 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]azanium is sourced from PubChem (CID 168955122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).