(6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium

C13H17FNO3+ — CID 166004604

IUPAC(6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc2c(cc1F)OC(C)(C(C)C)C2
InChIInChI=1S/C13H17FNO3/c1-8(2)13(3)7-9-5-11(15(16)17-4)10(14)6-12(9)18-13/h5-6,8H,7H2,1-4H3/q+1
InChIKeyKYOIYYPXVFYBRG-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.15
Rot. Bonds3

About (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium

(6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium (PubChem CID 166004604) has the molecular formula C13H17FNO3+ and a molecular weight of 254.28 g/mol. Its IUPAC name is (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium.

Molecular Properties

Compound Name(6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium
PubChem CID166004604
Molecular FormulaC13H17FNO3+
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc2c(cc1F)OC(C)(C(C)C)C2
InChIInChI=1S/C13H17FNO3/c1-8(2)13(3)7-9-5-11(15(16)17-4)10(14)6-12(9)18-13/h5-6,8H,7H2,1-4H3/q+1
InChIKeyKYOIYYPXVFYBRG-UHFFFAOYSA-N
XLogP3.15
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium?
The IUPAC name of (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium (CID 166004604) is (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium.
What is the SMILES notation for (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium?
The canonical SMILES for (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium is CO[N+](=O)c1cc2c(cc1F)OC(C)(C(C)C)C2.
What is the InChIKey of (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium?
The InChIKey is KYOIYYPXVFYBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FNO3/c1-8(2)13(3)7-9-5-11(15(16)17-4)10(14)6-12(9)18-13/h5-6,8H,7H2,1-4H3/q+1.
What are the key properties of (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium?
(6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium has a molecular weight of 254.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-methyl-2-propan-2-yl-3H-1-benzofuran-5-yl)-methoxy-oxoazanium is sourced from PubChem (CID 166004604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).