(2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine

C9H14F3N3O — CID 163822772

IUPAC(2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine
SMILESCc1noc(C[C@H](NC(C)C)C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O/c1-5(2)13-7(9(10,11)12)4-8-14-6(3)15-16-8/h5,7,13H,4H2,1-3H3/t7-/m0/s1
InChIKeyNWVHVSOLBDGZSY-ZETCQYMHSA-N
MW237.22 g/mol
LogP1.85
Rot. Bonds4

About (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine

(2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine (PubChem CID 163822772) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine
PubChem CID163822772
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name(2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine
SMILESCc1noc(C[C@H](NC(C)C)C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O/c1-5(2)13-7(9(10,11)12)4-8-14-6(3)15-16-8/h5,7,13H,4H2,1-3H3/t7-/m0/s1
InChIKeyNWVHVSOLBDGZSY-ZETCQYMHSA-N
XLogP1.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine?
The IUPAC name of (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine (CID 163822772) is (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine is Cc1noc(C[C@H](NC(C)C)C(F)(F)F)n1.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine?
The InChIKey is NWVHVSOLBDGZSY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-5(2)13-7(9(10,11)12)4-8-14-6(3)15-16-8/h5,7,13H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine?
(2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine has a molecular weight of 237.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 163822772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).