(E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine

C12H12FN3O2 — CID 153384806

IUPAC(E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2ncon2)cc1
InChIInChI=1S/C12H12FN3O2/c13-5-9(6-14)7-17-11-3-1-10(2-4-11)12-15-8-18-16-12/h1-5,8H,6-7,14H2/b9-5+
InChIKeyBAPCECADFWGHPA-WEVVVXLNSA-N
MW249.25 g/mol
LogP1.93
Rot. Bonds5

About (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine

(E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine (PubChem CID 153384806) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
PubChem CID153384806
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name(E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESNC/C(=C\F)COc1ccc(-c2ncon2)cc1
InChIInChI=1S/C12H12FN3O2/c13-5-9(6-14)7-17-11-3-1-10(2-4-11)12-15-8-18-16-12/h1-5,8H,6-7,14H2/b9-5+
InChIKeyBAPCECADFWGHPA-WEVVVXLNSA-N
XLogP1.93
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine (CID 153384806) is (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine is NC/C(=C\F)COc1ccc(-c2ncon2)cc1.
What is the InChIKey of (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is BAPCECADFWGHPA-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-5-9(6-14)7-17-11-3-1-10(2-4-11)12-15-8-18-16-12/h1-5,8H,6-7,14H2/b9-5+.
What are the key properties of (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
(E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 249.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-2-[[4-(1,2,4-oxadiazol-3-yl)phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 153384806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).