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

C9H14F3N3O — CID 63350502

IUPACN-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(C)CCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-6(13-2)3-4-8-14-7(15-16-8)5-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyHKXLLQNUJZKBBM-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.71
Rot. Bonds5

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

N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63350502) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63350502
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC NameN-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(C)CCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-6(13-2)3-4-8-14-7(15-16-8)5-9(10,11)12/h6,13H,3-5H2,1-2H3
InChIKeyHKXLLQNUJZKBBM-UHFFFAOYSA-N
XLogP1.71
TPSA50.95 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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 65093589
4-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 79195004
1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350324
N-methyl-4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351995
[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 61392905
N-propyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350417
4-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-N-methylbutan-2-amine
CID 64986076
N-ethyl-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348217
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63348620
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 55201837
N-methyl-4-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 116809224
4-[3-(3,3-difluorocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 114216662

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63350502) is N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CNC(C)CCc1nc(CC(F)(F)F)no1.
What is the InChIKey of N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is HKXLLQNUJZKBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-6(13-2)3-4-8-14-7(15-16-8)5-9(10,11)12/h6,13H,3-5H2,1-2H3.
What are the key properties of N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 237.22 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63350502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).