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

C14H16F3N3O — CID 63347563

IUPACN-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(C)C(C)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C14H16F3N3O/c1-8(9(2)18-3)13-19-12(20-21-13)10-5-4-6-11(7-10)14(15,16)17/h4-9,18H,1-3H3
InChIKeyRNEPBOSDDFCCON-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.47
Rot. Bonds4

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

N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63347563) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63347563
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(C)C(C)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C14H16F3N3O/c1-8(9(2)18-3)13-19-12(20-21-13)10-5-4-6-11(7-10)14(15,16)17/h4-9,18H,1-3H3
InChIKeyRNEPBOSDDFCCON-UHFFFAOYSA-N
XLogP3.47
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
3-ethyl-5-[1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 60512779
N-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635714
N-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6471602
3,5-dimethyl-1-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-amine
CID 155957007
5-[(1R)-1-(1-methyltetrazol-5-yl)sulfanylethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41014241
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate
CID 55547398
2-benzyl-5-[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 30256969
[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate
CID 41014423
N-(2-methylpropyl)-5-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 134035826
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63347563) is N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CNC(C)C(C)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is RNEPBOSDDFCCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-8(9(2)18-3)13-19-12(20-21-13)10-5-4-6-11(7-10)14(15,16)17/h4-9,18H,1-3H3.
What are the key properties of N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 299.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63347563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).