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

C13H16FN3O — CID 72917356

IUPAC5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)c1nnc(NCc2cccc(F)c2)o1
InChIInChI=1S/C13H16FN3O/c1-13(2,3)11-16-17-12(18-11)15-8-9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyVVJKXPIXTLGFTM-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.12
Rot. Bonds3

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

5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 72917356) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID72917356
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)c1nnc(NCc2cccc(F)c2)o1
InChIInChI=1S/C13H16FN3O/c1-13(2,3)11-16-17-12(18-11)15-8-9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyVVJKXPIXTLGFTM-UHFFFAOYSA-N
XLogP3.12
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine
CID 72893335
1-(3,4-difluorobenzyl)-N-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-4-amine
CID 72908302
3-[[[5-(2,2-Dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile
CID 75445995
5-tert-butyl-N-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 75446178
N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine
CID 84596433
N-[(4-fluorophenyl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 118740620
N-[(4-bromophenyl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 118740621
N-[(4-chlorophenyl)methyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 118740622
2-N-benzyl-1,3,4-oxadiazole-2,5-diamine
CID 69341134
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 97149374
5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine
CID 164640894
N-[(2-fluorophenyl)methyl]-5-(5-methyl-5,6-dihydroimidazo[5,1-b][1,3,4]thiadiazol-2-yl)-1,3,4-oxadiazol-2-amine
CID 121274938

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine (CID 72917356) is 5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine is CC(C)(C)c1nnc(NCc2cccc(F)c2)o1.
What is the InChIKey of 5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is VVJKXPIXTLGFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-13(2,3)11-16-17-12(18-11)15-8-9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,17).
What are the key properties of 5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 249.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 72917356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).