(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine

C13H16FN3O — CID 43559883

IUPAC(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine
SMILESCC(C)(C)c1nc(C(N)c2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3O/c1-13(2,3)12-16-11(17-18-12)10(15)8-4-6-9(14)7-5-8/h4-7,10H,15H2,1-3H3
InChIKeyTWAAGTGUYHCMJX-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.55
Rot. Bonds2

About (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine

(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine (PubChem CID 43559883) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine.

Molecular Properties

Compound Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine
PubChem CID43559883
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine
SMILESCC(C)(C)c1nc(C(N)c2ccc(F)cc2)no1
InChIInChI=1S/C13H16FN3O/c1-13(2,3)12-16-11(17-18-12)10(15)8-4-6-9(14)7-5-8/h4-7,10H,15H2,1-3H3
InChIKeyTWAAGTGUYHCMJX-UHFFFAOYSA-N
XLogP2.55
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine?
The IUPAC name of (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine (CID 43559883) is (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine.
What is the SMILES notation for (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine?
The canonical SMILES for (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine is CC(C)(C)c1nc(C(N)c2ccc(F)cc2)no1.
What is the InChIKey of (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine?
The InChIKey is TWAAGTGUYHCMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-13(2,3)12-16-11(17-18-12)10(15)8-4-6-9(14)7-5-8/h4-7,10H,15H2,1-3H3.
What are the key properties of (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine?
(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine has a molecular weight of 249.29 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,2,4-oxadiazol-3-yl)-(4-fluorophenyl)methanamine is sourced from PubChem (CID 43559883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).