3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C10H16F3N3O2 — CID 103472728

IUPAC3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)C(CN)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C10H16F3N3O2/c1-6(2)7(3-14)9-15-8(16-18-9)4-17-5-10(11,12)13/h6-7H,3-5,14H2,1-2H3
InChIKeyVDNFWBPFDZCBQE-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.85
Rot. Bonds6

About 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 103472728) has the molecular formula C10H16F3N3O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID103472728
Molecular FormulaC10H16F3N3O2
Molecular Weight267.25 g/mol
Exact Mass267.12
IUPAC Name3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)C(CN)c1nc(COCC(F)(F)F)no1
InChIInChI=1S/C10H16F3N3O2/c1-6(2)7(3-14)9-15-8(16-18-9)4-17-5-10(11,12)13/h6-7H,3-5,14H2,1-2H3
InChIKeyVDNFWBPFDZCBQE-UHFFFAOYSA-N
XLogP1.85
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 103472728) is 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(C)C(CN)c1nc(COCC(F)(F)F)no1.
What is the InChIKey of 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is VDNFWBPFDZCBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2/c1-6(2)7(3-14)9-15-8(16-18-9)4-17-5-10(11,12)13/h6-7H,3-5,14H2,1-2H3.
What are the key properties of 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 267.25 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 103472728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).