(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride

C15H17ClFN3O2 — CID 162314553

IUPAC(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-c2noc(C3CC3)n2)cc1
InChIInChI=1S/C15H16FN3O2.ClH/c16-7-10(8-17)9-20-13-5-3-11(4-6-13)14-18-15(21-19-14)12-1-2-12;/h3-7,12H,1-2,8-9,17H2;1H/b10-7+;
InChIKeyDJCCTURRUQYZDC-HCUGZAAXSA-N
MW325.77 g/mol
LogP3.23
Rot. Bonds6

About (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride

(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride (PubChem CID 162314553) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
PubChem CID162314553
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC Name(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
SMILESCl.NC/C(=C\F)COc1ccc(-c2noc(C3CC3)n2)cc1
InChIInChI=1S/C15H16FN3O2.ClH/c16-7-10(8-17)9-20-13-5-3-11(4-6-13)14-18-15(21-19-14)12-1-2-12;/h3-7,12H,1-2,8-9,17H2;1H/b10-7+;
InChIKeyDJCCTURRUQYZDC-HCUGZAAXSA-N
XLogP3.23
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride (CID 162314553) is (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride is Cl.NC/C(=C\F)COc1ccc(-c2noc(C3CC3)n2)cc1.
What is the InChIKey of (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
The InChIKey is DJCCTURRUQYZDC-HCUGZAAXSA-N. The full InChI is InChI=1S/C15H16FN3O2.ClH/c16-7-10(8-17)9-20-13-5-3-11(4-6-13)14-18-15(21-19-14)12-1-2-12;/h3-7,12H,1-2,8-9,17H2;1H/b10-7+;.
What are the key properties of (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride has a molecular weight of 325.77 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 162314553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).