[6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid

C13H12F3O6P — CID 170166247

IUPAC[6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid
SMILESO=C1OC(P(=O)(O)O)c2cc(OC3CCC3)cc(C(F)(F)F)c21
InChIInChI=1S/C13H12F3O6P/c14-13(15,16)9-5-7(21-6-2-1-3-6)4-8-10(9)11(17)22-12(8)23(18,19)20/h4-6,12H,1-3H2,(H2,18,19,20)
InChIKeyDMANQTYKPHKHBT-UHFFFAOYSA-N
MW352.20 g/mol
LogP2.98
Rot. Bonds3

About [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid

[6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid (PubChem CID 170166247) has the molecular formula C13H12F3O6P and a molecular weight of 352.20 g/mol. Its IUPAC name is [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid.

Molecular Properties

Compound Name[6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid
PubChem CID170166247
Molecular FormulaC13H12F3O6P
Molecular Weight352.20 g/mol
Exact Mass352.03
IUPAC Name[6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid
SMILESO=C1OC(P(=O)(O)O)c2cc(OC3CCC3)cc(C(F)(F)F)c21
InChIInChI=1S/C13H12F3O6P/c14-13(15,16)9-5-7(21-6-2-1-3-6)4-8-10(9)11(17)22-12(8)23(18,19)20/h4-6,12H,1-3H2,(H2,18,19,20)
InChIKeyDMANQTYKPHKHBT-UHFFFAOYSA-N
XLogP2.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclobutyloxy-7-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 169219625
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-cycloheptyloxy-2-(trifluoromethyl)benzenecarbothioamide
CID 61071026
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367
6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379239
(3-oxo-1H-2-benzofuran-1-yl)phosphonic acid
CID 14644320
5-[(E)-2-[4-cyclopentyloxy-2-(trifluoromethyl)phenyl]prop-1-enyl]-4-methylthiophene-2-carbaldehyde
CID 145137130
phenyl 2-[3-cyclobutyloxy-5-(trifluoromethyl)phenyl]acetate
CID 162181863
3,5-dicyclohexyloxyphenol
CID 21489857
5-cyclobutyloxy-2-(trifluoromethyl)pyrimidine
CID 153355540
4-(3-fluorophenoxy)cyclohexan-1-one
CID 83702247
(3-cyclopentyloxy-5-fluorophenyl)boronic acid
CID 81332075

Frequently Asked Questions

What is the IUPAC name of [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid?
The IUPAC name of [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid (CID 170166247) is [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid.
What is the SMILES notation for [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid?
The canonical SMILES for [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid is O=C1OC(P(=O)(O)O)c2cc(OC3CCC3)cc(C(F)(F)F)c21.
What is the InChIKey of [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid?
The InChIKey is DMANQTYKPHKHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3O6P/c14-13(15,16)9-5-7(21-6-2-1-3-6)4-8-10(9)11(17)22-12(8)23(18,19)20/h4-6,12H,1-3H2,(H2,18,19,20).
What are the key properties of [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid?
[6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid has a molecular weight of 352.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclobutyloxy-3-oxo-4-(trifluoromethyl)-1H-2-benzofuran-1-yl]phosphonic acid is sourced from PubChem (CID 170166247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).