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

C13H14F3N3O — CID 82688095

IUPAC2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CN)CCc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C13H14F3N3O/c1-7(6-17)2-3-11-18-13(19-20-11)8-4-9(14)12(16)10(15)5-8/h4-5,7H,2-3,6,17H2,1H3
InChIKeyQOMDAWOGJQTXAY-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.68
Rot. Bonds5

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

2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 82688095) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID82688095
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(CN)CCc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C13H14F3N3O/c1-7(6-17)2-3-11-18-13(19-20-11)8-4-9(14)12(16)10(15)5-8/h4-5,7H,2-3,6,17H2,1H3
InChIKeyQOMDAWOGJQTXAY-UHFFFAOYSA-N
XLogP2.68
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349523
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
2-methyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 82688928
4-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923470
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63348620
2-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463409
[3-(3,5-difluoro-4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117395925
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82688930
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 82688095) is 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(CN)CCc1nc(-c2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is QOMDAWOGJQTXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-7(6-17)2-3-11-18-13(19-20-11)8-4-9(14)12(16)10(15)5-8/h4-5,7H,2-3,6,17H2,1H3.
What are the key properties of 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 285.27 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 82688095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).