5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine

C12H21F3N4O — CID 106969845

IUPAC5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)N(CC(F)(F)F)c1nnc(CNC(C)(C)C)o1
InChIInChI=1S/C12H21F3N4O/c1-8(2)19(7-12(13,14)15)10-18-17-9(20-10)6-16-11(3,4)5/h8,16H,6-7H2,1-5H3
InChIKeyCTIAMVSEOCJYIF-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.73
Rot. Bonds5

About 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine

5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106969845) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106969845
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)N(CC(F)(F)F)c1nnc(CNC(C)(C)C)o1
InChIInChI=1S/C12H21F3N4O/c1-8(2)19(7-12(13,14)15)10-18-17-9(20-10)6-16-11(3,4)5/h8,16H,6-7H2,1-5H3
InChIKeyCTIAMVSEOCJYIF-UHFFFAOYSA-N
XLogP2.73
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine (CID 106969845) is 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine is CC(C)N(CC(F)(F)F)c1nnc(CNC(C)(C)C)o1.
What is the InChIKey of 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is CTIAMVSEOCJYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-8(2)19(7-12(13,14)15)10-18-17-9(20-10)6-16-11(3,4)5/h8,16H,6-7H2,1-5H3.
What are the key properties of 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine?
5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 294.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(tert-butylamino)methyl]-N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106969845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).