N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid

C17H16BrF3N4O4 — CID 167958821

IUPACN-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid
SMILESCc1noc(CC(NCc2cc(Br)no2)c2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15BrN4O2.C2HF3O2/c1-10-18-15(22-19-10)8-13(11-5-3-2-4-6-11)17-9-12-7-14(16)20-21-12;3-2(4,5)1(6)7/h2-7,13,17H,8-9H2,1H3;(H,6,7)
InChIKeyFYDJFBNTIGHDSI-UHFFFAOYSA-N
MW477.24 g/mol
LogP3.84
Rot. Bonds6

About N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid

N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 167958821) has the molecular formula C17H16BrF3N4O4 and a molecular weight of 477.24 g/mol. Its IUPAC name is N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid
PubChem CID167958821
Molecular FormulaC17H16BrF3N4O4
Molecular Weight477.24 g/mol
Exact Mass476.03
IUPAC NameN-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid
SMILESCc1noc(CC(NCc2cc(Br)no2)c2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15BrN4O2.C2HF3O2/c1-10-18-15(22-19-10)8-13(11-5-3-2-4-6-11)17-9-12-7-14(16)20-21-12;3-2(4,5)1(6)7/h2-7,13,17H,8-9H2,1H3;(H,6,7)
InChIKeyFYDJFBNTIGHDSI-UHFFFAOYSA-N
XLogP3.84
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.24
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine
CID 167958822

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid (CID 167958821) is N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid is Cc1noc(CC(NCc2cc(Br)no2)c2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is FYDJFBNTIGHDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O2.C2HF3O2/c1-10-18-15(22-19-10)8-13(11-5-3-2-4-6-11)17-9-12-7-14(16)20-21-12;3-2(4,5)1(6)7/h2-7,13,17H,8-9H2,1H3;(H,6,7).
What are the key properties of N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid?
N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 477.24 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167958821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).