N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine

C13H16FN3O — CID 75445992

IUPACN-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cccc(F)c2)o1
InChIInChI=1S/C13H16FN3O/c1-9(2)6-12-16-17-13(18-12)15-8-10-4-3-5-11(14)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,15,17)
InChIKeyPHTGGPLCTZZRFD-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.02
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine

N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine (PubChem CID 75445992) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine
PubChem CID75445992
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cccc(F)c2)o1
InChIInChI=1S/C13H16FN3O/c1-9(2)6-12-16-17-13(18-12)15-8-10-4-3-5-11(14)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,15,17)
InChIKeyPHTGGPLCTZZRFD-UHFFFAOYSA-N
XLogP3.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine (CID 75445992) is N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine is CC(C)Cc1nnc(NCc2cccc(F)c2)o1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is PHTGGPLCTZZRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(2)6-12-16-17-13(18-12)15-8-10-4-3-5-11(14)7-10/h3-5,7,9H,6,8H2,1-2H3,(H,15,17).
What are the key properties of N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine?
N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 249.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 75445992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).