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

C13H14F3N3O — CID 103832706

IUPAC(1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)C[C@H](N)c1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C13H14F3N3O/c1-6(2)3-10(17)13-18-12(19-20-13)7-4-8(14)11(16)9(15)5-7/h4-6,10H,3,17H2,1-2H3/t10-/m0/s1
InChIKeyPVRWMSQLMYVHKH-JTQLQIEISA-N
MW285.27 g/mol
LogP3.20
Rot. Bonds4

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

(1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 103832706) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is (1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID103832706
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name(1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)C[C@H](N)c1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C13H14F3N3O/c1-6(2)3-10(17)13-18-12(19-20-13)7-4-8(14)11(16)9(15)5-7/h4-6,10H,3,17H2,1-2H3/t10-/m0/s1
InChIKeyPVRWMSQLMYVHKH-JTQLQIEISA-N
XLogP3.20
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904268
(2R)-2-amino-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915667
(1R)-1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82626741
(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82625186
(1S)-3-methyl-1-(3-quinoxalin-6-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 104881165
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 81492063
4-[5-[(1R)-1-amino-3-methylbutyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775541
N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350803
(1R)-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904277
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832498
(1S)-1-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 136820497
3-methyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43099782

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 103832706) is (1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(C)C[C@H](N)c1nc(-c2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of (1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is PVRWMSQLMYVHKH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-6(2)3-10(17)13-18-12(19-20-13)7-4-8(14)11(16)9(15)5-7/h4-6,10H,3,17H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-3-methyl-1-[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 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 103832706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).