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

C13H12BrF5NO3PS — CID 168954963

IUPAC[[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESNc1cc(OCCCC(F)(F)F)c2sc(C(F)(F)P(O)O)c(Br)c2c1
InChIInChI=1S/C13H12BrF5NO3PS/c14-9-7-4-6(20)5-8(23-3-1-2-12(15,16)17)10(7)25-11(9)13(18,19)24(21)22/h4-5,21-22H,1-3,20H2
InChIKeyQWWKCFDBXMMKFJ-UHFFFAOYSA-N
MW468.18 g/mol
LogP5.31
Rot. Bonds6

About [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid

[[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (PubChem CID 168954963) has the molecular formula C13H12BrF5NO3PS and a molecular weight of 468.18 g/mol. Its IUPAC name is [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.

Molecular Properties

Compound Name[[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
PubChem CID168954963
Molecular FormulaC13H12BrF5NO3PS
Molecular Weight468.18 g/mol
Exact Mass466.94
IUPAC Name[[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
SMILESNc1cc(OCCCC(F)(F)F)c2sc(C(F)(F)P(O)O)c(Br)c2c1
InChIInChI=1S/C13H12BrF5NO3PS/c14-9-7-4-6(20)5-8(23-3-1-2-12(15,16)17)10(7)25-11(9)13(18,19)24(21)22/h4-5,21-22H,1-3,20H2
InChIKeyQWWKCFDBXMMKFJ-UHFFFAOYSA-N
XLogP5.31
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.18
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955428
[[3-bromo-5-ethynyl-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]-diethoxyphosphane
CID 168954918
[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954976
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
CID 168955324
N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 168955377
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
3-methyl-4-(4,4,4-trifluorobutoxy)aniline
CID 115517821
8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine
CID 153419095
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
CID 113326202
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide
CID 168954859

Frequently Asked Questions

What is the IUPAC name of [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The IUPAC name of [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid (CID 168954963) is [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid.
What is the SMILES notation for [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The canonical SMILES for [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is Nc1cc(OCCCC(F)(F)F)c2sc(C(F)(F)P(O)O)c(Br)c2c1.
What is the InChIKey of [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
The InChIKey is QWWKCFDBXMMKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF5NO3PS/c14-9-7-4-6(20)5-8(23-3-1-2-12(15,16)17)10(7)25-11(9)13(18,19)24(21)22/h4-5,21-22H,1-3,20H2.
What are the key properties of [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid?
[[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid has a molecular weight of 468.18 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-amino-3-bromo-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid is sourced from PubChem (CID 168954963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).