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

C14H16F3N3O — CID 63350803

IUPACN-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)C(C)c1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C14H16F3N3O/c1-4-18-8(3)7(2)14-19-13(20-21-14)9-5-10(15)12(17)11(16)6-9/h5-8,18H,4H2,1-3H3
InChIKeySIRFTQFKCXKKEU-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.26
Rot. Bonds5

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

N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63350803) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63350803
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)C(C)c1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C14H16F3N3O/c1-4-18-8(3)7(2)14-19-13(20-21-14)9-5-10(15)12(17)11(16)6-9/h5-8,18H,4H2,1-3H3
InChIKeySIRFTQFKCXKKEU-UHFFFAOYSA-N
XLogP3.26
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.26
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

N-ethyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348679
(1S)-3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832706
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63348355
N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350714
N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347939
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 63352336
(2R)-2-amino-2-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104915667
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
N-ethyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63348667
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348439
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 63347742
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347961

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63350803) is N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCNC(C)C(C)c1nc(-c2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is SIRFTQFKCXKKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-4-18-8(3)7(2)14-19-13(20-21-14)9-5-10(15)12(17)11(16)6-9/h5-8,18H,4H2,1-3H3.
What are the key properties of N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 299.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63350803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).