2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid

C13H16FNO3 — CID 62384897

IUPAC2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid
SMILESO=C(O)C(Nc1cccc(F)c1)C1CCOCC1
InChIInChI=1S/C13H16FNO3/c14-10-2-1-3-11(8-10)15-12(13(16)17)9-4-6-18-7-5-9/h1-3,8-9,12,15H,4-7H2,(H,16,17)
InChIKeyWSJIOFNOZMNREJ-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.12
Rot. Bonds4

About 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid

2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid (PubChem CID 62384897) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid
PubChem CID62384897
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid
SMILESO=C(O)C(Nc1cccc(F)c1)C1CCOCC1
InChIInChI=1S/C13H16FNO3/c14-10-2-1-3-11(8-10)15-12(13(16)17)9-4-6-18-7-5-9/h1-3,8-9,12,15H,4-7H2,(H,16,17)
InChIKeyWSJIOFNOZMNREJ-UHFFFAOYSA-N
XLogP2.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid?
The IUPAC name of 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid (CID 62384897) is 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid is O=C(O)C(Nc1cccc(F)c1)C1CCOCC1.
What is the InChIKey of 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid?
The InChIKey is WSJIOFNOZMNREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-10-2-1-3-11(8-10)15-12(13(16)17)9-4-6-18-7-5-9/h1-3,8-9,12,15H,4-7H2,(H,16,17).
What are the key properties of 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid?
2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid has a molecular weight of 253.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 62384897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).