6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C13H16FNO7 — CID 138534694

IUPAC6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(CF)c1
InChIInChI=1S/C13H16FNO7/c14-4-5-3-6(15)1-2-7(5)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h1-3,8-11,13,16-18H,4,15H2,(H,19,20)
InChIKeyBURQVIUCIWSOIQ-UHFFFAOYSA-N
MW317.27 g/mol
LogP-0.99
Rot. Bonds4

About 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138534694) has the molecular formula C13H16FNO7 and a molecular weight of 317.27 g/mol. Its IUPAC name is 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID138534694
Molecular FormulaC13H16FNO7
Molecular Weight317.27 g/mol
Exact Mass317.09
IUPAC Name6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(CF)c1
InChIInChI=1S/C13H16FNO7/c14-4-5-3-6(15)1-2-7(5)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h1-3,8-11,13,16-18H,4,15H2,(H,19,20)
InChIKeyBURQVIUCIWSOIQ-UHFFFAOYSA-N
XLogP-0.99
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138534694) is 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Nc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(CF)c1.
What is the InChIKey of 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is BURQVIUCIWSOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO7/c14-4-5-3-6(15)1-2-7(5)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h1-3,8-11,13,16-18H,4,15H2,(H,19,20).
What are the key properties of 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 317.27 g/mol, XLogP of -0.99, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-2-(fluoromethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138534694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).