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

C12H20F3N3O2 — CID 103472778

IUPAC(2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
SMILESCC(C)C[C@H](CN)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-8(2)3-9(5-16)4-11-17-10(18-20-11)6-19-7-12(13,14)15/h8-9H,3-7,16H2,1-2H3/t9-/m0/s1
InChIKeyBIVFIFWOOJYMNV-VIFPVBQESA-N
MW295.31 g/mol
LogP2.31
Rot. Bonds8

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

(2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine (PubChem CID 103472778) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
PubChem CID103472778
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name(2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
SMILESCC(C)C[C@H](CN)Cc1nc(COCC(F)(F)F)no1
InChIInChI=1S/C12H20F3N3O2/c1-8(2)3-9(5-16)4-11-17-10(18-20-11)6-19-7-12(13,14)15/h8-9H,3-7,16H2,1-2H3/t9-/m0/s1
InChIKeyBIVFIFWOOJYMNV-VIFPVBQESA-N
XLogP2.31
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine?
The IUPAC name of (2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine (CID 103472778) is (2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine.
What is the SMILES notation for (2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine?
The canonical SMILES for (2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine is CC(C)C[C@H](CN)Cc1nc(COCC(F)(F)F)no1.
What is the InChIKey of (2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine?
The InChIKey is BIVFIFWOOJYMNV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-8(2)3-9(5-16)4-11-17-10(18-20-11)6-19-7-12(13,14)15/h8-9H,3-7,16H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine?
(2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine has a molecular weight of 295.31 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine is sourced from PubChem (CID 103472778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).