1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol

C13H16FNO3 — CID 175898313

IUPAC1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol
SMILESCNC(C(O)CF)C(O)c1ccc2ccoc2c1
InChIInChI=1S/C13H16FNO3/c1-15-12(10(16)7-14)13(17)9-3-2-8-4-5-18-11(8)6-9/h2-6,10,12-13,15-17H,7H2,1H3
InChIKeyRQDYDLBFVHQVAF-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.38
Rot. Bonds5

About 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol

1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol (PubChem CID 175898313) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol.

Molecular Properties

Compound Name1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol
PubChem CID175898313
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol
SMILESCNC(C(O)CF)C(O)c1ccc2ccoc2c1
InChIInChI=1S/C13H16FNO3/c1-15-12(10(16)7-14)13(17)9-3-2-8-4-5-18-11(8)6-9/h2-6,10,12-13,15-17H,7H2,1H3
InChIKeyRQDYDLBFVHQVAF-UHFFFAOYSA-N
XLogP1.38
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol?
The IUPAC name of 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol (CID 175898313) is 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol.
What is the SMILES notation for 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol?
The canonical SMILES for 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol is CNC(C(O)CF)C(O)c1ccc2ccoc2c1.
What is the InChIKey of 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol?
The InChIKey is RQDYDLBFVHQVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-15-12(10(16)7-14)13(17)9-3-2-8-4-5-18-11(8)6-9/h2-6,10,12-13,15-17H,7H2,1H3.
What are the key properties of 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol?
1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol has a molecular weight of 253.27 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol is sourced from PubChem (CID 175898313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).