N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid

C9H14F3N3O3 — CID 53398840

IUPACN-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCNCc1nc(C(C)C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13N3O.C2HF3O2/c1-5(2)7-9-6(4-8-3)11-10-7;3-2(4,5)1(6)7/h5,8H,4H2,1-3H3;(H,6,7)
InChIKeyURNDIWSWIJYKQX-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.55
Rot. Bonds3

About N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid

N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 53398840) has the molecular formula C9H14F3N3O3 and a molecular weight of 269.22 g/mol. Its IUPAC name is N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID53398840
Molecular FormulaC9H14F3N3O3
Molecular Weight269.22 g/mol
Exact Mass269.10
IUPAC NameN-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCNCc1nc(C(C)C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13N3O.C2HF3O2/c1-5(2)7-9-6(4-8-3)11-10-7;3-2(4,5)1(6)7/h5,8H,4H2,1-3H3;(H,6,7)
InChIKeyURNDIWSWIJYKQX-UHFFFAOYSA-N
XLogP1.55
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid (CID 53398840) is N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid is CNCc1nc(C(C)C)no1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is URNDIWSWIJYKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O.C2HF3O2/c1-5(2)7-9-6(4-8-3)11-10-7;3-2(4,5)1(6)7/h5,8H,4H2,1-3H3;(H,6,7).
What are the key properties of N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid?
N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 269.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53398840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).