1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine

C9H14F3N3O — CID 63350324

IUPAC1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(N)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-2-3-6(13)4-8-14-7(15-16-8)5-9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyDSJSGCOHUGEWBV-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.84
Rot. Bonds5

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

1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 63350324) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID63350324
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(N)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-2-3-6(13)4-8-14-7(15-16-8)5-9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyDSJSGCOHUGEWBV-UHFFFAOYSA-N
XLogP1.84
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-propyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350417
1-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 114211184
(1S)-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565256
3,3-dimethyl-N-propyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350459
[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 61392905
N-[1-cyclopropyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63350636
N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350502
1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63352239
1-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116740982
1-[3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115415952
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66144503
(1S)-2,2-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104899376

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 63350324) is 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCCC(N)Cc1nc(CC(F)(F)F)no1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is DSJSGCOHUGEWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-2-3-6(13)4-8-14-7(15-16-8)5-9(10,11)12/h6H,2-5,13H2,1H3.
What are the key properties of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine?
1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 237.22 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 63350324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).