[[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

C13H11BrF5O3PS — CID 168955428

IUPAC[[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESOP(O)C(F)(F)c1sc2c(OCCCC(F)(F)F)cccc2c1Br
InChIInChI=1S/C13H11BrF5O3PS/c14-9-7-3-1-4-8(22-6-2-5-12(15,16)17)10(7)24-11(9)13(18,19)23(20)21/h1,3-4,20-21H,2,5-6H2
InChIKeyTVCBUJNPHVSIBH-UHFFFAOYSA-N
MW453.16 g/mol
LogP5.73
Rot. Bonds6

About [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

[[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (PubChem CID 168955428) has the molecular formula C13H11BrF5O3PS and a molecular weight of 453.16 g/mol. Its IUPAC name is [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.

Molecular Properties

Compound Name[[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
PubChem CID168955428
Molecular FormulaC13H11BrF5O3PS
Molecular Weight453.16 g/mol
Exact Mass451.93
IUPAC Name[[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESOP(O)C(F)(F)c1sc2c(OCCCC(F)(F)F)cccc2c1Br
InChIInChI=1S/C13H11BrF5O3PS/c14-9-7-3-1-4-8(22-6-2-5-12(15,16)17)10(7)24-11(9)13(18,19)23(20)21/h1,3-4,20-21H,2,5-6H2
InChIKeyTVCBUJNPHVSIBH-UHFFFAOYSA-N
XLogP5.73
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.16
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954963
[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane
CID 168954918
2-amino-3-(4,4,4-trifluorobutoxy)phenol
CID 114764271
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
2-(5,5,5-trifluoropentoxy)phenol
CID 141247265
tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
CID 168955324
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
2-amino-3-(4,4,4-trifluorobutoxy)benzamide
CID 82787642
4-(4,4,4-trifluorobutoxy)quinolin-8-amine
CID 83060485
1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 115513987
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The IUPAC name of [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (CID 168955428) is [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.
What is the SMILES notation for [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The canonical SMILES for [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is OP(O)C(F)(F)c1sc2c(OCCCC(F)(F)F)cccc2c1Br.
What is the InChIKey of [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The InChIKey is TVCBUJNPHVSIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF5O3PS/c14-9-7-3-1-4-8(22-6-2-5-12(15,16)17)10(7)24-11(9)13(18,19)23(20)21/h1,3-4,20-21H,2,5-6H2.
What are the key properties of [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
[[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid has a molecular weight of 453.16 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is sourced from PubChem (CID 168955428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).