(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine

C9H8F3N5O — CID 155272335

IUPAC(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(-c2ccnc(C(F)(F)F)n2)no1
InChIInChI=1S/C9H8F3N5O/c1-4(13)7-16-6(17-18-7)5-2-3-14-8(15-5)9(10,11)12/h2-4H,13H2,1H3/t4-/m0/s1
InChIKeyNZEHXSCZHTUJQY-BYPYZUCNSA-N
MW259.19 g/mol
LogP1.57
Rot. Bonds2

About (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine

(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 155272335) has the molecular formula C9H8F3N5O and a molecular weight of 259.19 g/mol. Its IUPAC name is (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID155272335
Molecular FormulaC9H8F3N5O
Molecular Weight259.19 g/mol
Exact Mass259.07
IUPAC Name(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(-c2ccnc(C(F)(F)F)n2)no1
InChIInChI=1S/C9H8F3N5O/c1-4(13)7-16-6(17-18-7)5-2-3-14-8(15-5)9(10,11)12/h2-4H,13H2,1H3/t4-/m0/s1
InChIKeyNZEHXSCZHTUJQY-BYPYZUCNSA-N
XLogP1.57
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115529198
1-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 102548777
(1S)-1-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899796
(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899765
(1S)-1-[3-(2-methyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 130517493
1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788812
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
(1R)-1-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 102949609
(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 155272203
2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-3-amine
CID 115531419
3-(1,2-oxazol-3-yl)-5-propan-2-yl-1,2,4-oxadiazole
CID 131019081
1-[3-(1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 130992107

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 155272335) is (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine is C[C@H](N)c1nc(-c2ccnc(C(F)(F)F)n2)no1.
What is the InChIKey of (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is NZEHXSCZHTUJQY-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H8F3N5O/c1-4(13)7-16-6(17-18-7)5-2-3-14-8(15-5)9(10,11)12/h2-4H,13H2,1H3/t4-/m0/s1.
What are the key properties of (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 259.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 155272335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).