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

C14H16F3N3O2 — CID 122140721

IUPAC1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCOCc1noc(C(C)N(C)Cc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C14H16F3N3O2/c1-8(14-18-12(7-21-3)19-22-14)20(2)6-9-4-10(15)13(17)11(16)5-9/h4-5,8H,6-7H2,1-3H3
InChIKeyFZJQPHJKSDVFHS-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.83
Rot. Bonds6

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

1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 122140721) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID122140721
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCOCc1noc(C(C)N(C)Cc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C14H16F3N3O2/c1-8(14-18-12(7-21-3)19-22-14)20(2)6-9-4-10(15)13(17)11(16)5-9/h4-5,8H,6-7H2,1-3H3
InChIKeyFZJQPHJKSDVFHS-UHFFFAOYSA-N
XLogP2.83
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 78843166
2-[[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136654379
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63349469
5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 70538358
(1S)-1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263590
4-[[methyl-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]amino]methyl]benzonitrile
CID 94104043
(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 97312274
(1R)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 95282474
1,1,1-trifluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63744740
(1S)-1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94241265
N-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 46986114
N-[(3,4-dichlorophenyl)methyl]-N-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 78848057

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of 1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (CID 122140721) is 1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for 1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is COCc1noc(C(C)N(C)Cc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is FZJQPHJKSDVFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-8(14-18-12(7-21-3)19-22-14)20(2)6-9-4-10(15)13(17)11(16)5-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 315.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 122140721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).