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

C13H16ClFN4O — CID 106968953

IUPAC5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(Nc2cc(Cl)ccc2F)o1
InChIInChI=1S/C13H16ClFN4O/c1-13(2,3)16-7-11-18-19-12(20-11)17-10-6-8(14)4-5-9(10)15/h4-6,16H,7H2,1-3H3,(H,17,19)
InChIKeyLFGJECRBQATMKD-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.49
Rot. Bonds4

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

5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106968953) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is 5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106968953
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC Name5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(Nc2cc(Cl)ccc2F)o1
InChIInChI=1S/C13H16ClFN4O/c1-13(2,3)16-7-11-18-19-12(20-11)17-10-6-8(14)4-5-9(10)15/h4-6,16H,7H2,1-3H3,(H,17,19)
InChIKeyLFGJECRBQATMKD-UHFFFAOYSA-N
XLogP3.49
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(tert-butylamino)methyl]-N-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966090
N-(5-chloro-2-fluorophenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968954
N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968579
N-(5-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968952
N-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62137964
5-[(tert-butylamino)methyl]-N-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106960385
5-[(tert-butylamino)methyl]-N-[1-(3-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106971203
5-[(tert-butylamino)methyl]-N-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106968170
5-[(tert-butylamino)methyl]-N-(2,4,6-trimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966186
5-[(tert-butylamino)methyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106967981
N-(4-chloro-2-fluorophenyl)-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106959963
N-(2-fluoro-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968490

Frequently Asked Questions

What is the IUPAC name of 5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine (CID 106968953) is 5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine is CC(C)(C)NCc1nnc(Nc2cc(Cl)ccc2F)o1.
What is the InChIKey of 5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is LFGJECRBQATMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O/c1-13(2,3)16-7-11-18-19-12(20-11)17-10-6-8(14)4-5-9(10)15/h4-6,16H,7H2,1-3H3,(H,17,19).
What are the key properties of 5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine?
5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 298.75 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106968953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).