[3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine

C13H14FN3O2 — CID 117412205

IUPAC[3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(OCC3CC3)c(F)c2)no1
InChIInChI=1S/C13H14FN3O2/c14-10-5-9(13-16-12(6-15)19-17-13)3-4-11(10)18-7-8-1-2-8/h3-5,8H,1-2,6-7,15H2
InChIKeyMZLPGYUBIOHTTE-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.12
Rot. Bonds5

About [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117412205) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117412205
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name[3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(OCC3CC3)c(F)c2)no1
InChIInChI=1S/C13H14FN3O2/c14-10-5-9(13-16-12(6-15)19-17-13)3-4-11(10)18-7-8-1-2-8/h3-5,8H,1-2,6-7,15H2
InChIKeyMZLPGYUBIOHTTE-UHFFFAOYSA-N
XLogP2.12
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 117412205) is [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2ccc(OCC3CC3)c(F)c2)no1.
What is the InChIKey of [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is MZLPGYUBIOHTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c14-10-5-9(13-16-12(6-15)19-17-13)3-4-11(10)18-7-8-1-2-8/h3-5,8H,1-2,6-7,15H2.
What are the key properties of [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 263.27 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(cyclopropylmethoxy)-3-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117412205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).