(1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine

C13H14F3N3O — CID 95767491

IUPAC(1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine
SMILESCc1nnc([C@H](C)N[C@@H](C)c2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C13H14F3N3O/c1-6(9-4-10(14)12(16)11(15)5-9)17-7(2)13-19-18-8(3)20-13/h4-7,17H,1-3H3/t6-,7-/m0/s1
InChIKeyRLUAXFHIJJGECH-BQBZGAKWSA-N
MW285.27 g/mol
LogP3.21
Rot. Bonds4

About (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine

(1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine (PubChem CID 95767491) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine
PubChem CID95767491
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name(1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine
SMILESCc1nnc([C@H](C)N[C@@H](C)c2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C13H14F3N3O/c1-6(9-4-10(14)12(16)11(15)5-9)17-7(2)13-19-18-8(3)20-13/h4-7,17H,1-3H3/t6-,7-/m0/s1
InChIKeyRLUAXFHIJJGECH-BQBZGAKWSA-N
XLogP3.21
TPSA50.95 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 ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine (CID 95767491) is (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine is Cc1nnc([C@H](C)N[C@@H](C)c2cc(F)c(F)c(F)c2)o1.
What is the InChIKey of (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine?
The InChIKey is RLUAXFHIJJGECH-BQBZGAKWSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-6(9-4-10(14)12(16)11(15)5-9)17-7(2)13-19-18-8(3)20-13/h4-7,17H,1-3H3/t6-,7-/m0/s1.
What are the key properties of (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine?
(1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine has a molecular weight of 285.27 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1-(3,4,5-trifluorophenyl)ethanamine is sourced from PubChem (CID 95767491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).