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

C14H17BrFN3O — CID 97329587

IUPAC(1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine
SMILESCCN(Cc1cc(Br)ccc1F)[C@@H](C)c1nnc(C)o1
InChIInChI=1S/C14H17BrFN3O/c1-4-19(9(2)14-18-17-10(3)20-14)8-11-7-12(15)5-6-13(11)16/h5-7,9H,4,8H2,1-3H3/t9-/m0/s1
InChIKeyQXHLFBOBHQVEMG-VIFPVBQESA-N
MW342.21 g/mol
LogP3.86
Rot. Bonds5

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

(1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine (PubChem CID 97329587) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is (1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine
PubChem CID97329587
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name(1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine
SMILESCCN(Cc1cc(Br)ccc1F)[C@@H](C)c1nnc(C)o1
InChIInChI=1S/C14H17BrFN3O/c1-4-19(9(2)14-18-17-10(3)20-14)8-11-7-12(15)5-6-13(11)16/h5-7,9H,4,8H2,1-3H3/t9-/m0/s1
InChIKeyQXHLFBOBHQVEMG-VIFPVBQESA-N
XLogP3.86
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine?
The IUPAC name of (1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine (CID 97329587) is (1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine.
What is the SMILES notation for (1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine?
The canonical SMILES for (1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine is CCN(Cc1cc(Br)ccc1F)[C@@H](C)c1nnc(C)o1.
What is the InChIKey of (1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine?
The InChIKey is QXHLFBOBHQVEMG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-4-19(9(2)14-18-17-10(3)20-14)8-11-7-12(15)5-6-13(11)16/h5-7,9H,4,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine?
(1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine has a molecular weight of 342.21 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine is sourced from PubChem (CID 97329587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).