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

C14H16F3N3O — CID 63350714

IUPACN-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(CC)Cc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C14H16F3N3O/c1-3-9(18-4-2)7-12-19-14(20-21-12)8-5-10(15)13(17)11(16)6-8/h5-6,9,18H,3-4,7H2,1-2H3
InChIKeyXSAJTEAMCIEGOR-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.08
Rot. Bonds6

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

N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63350714) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63350714
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(CC)Cc1nc(-c2cc(F)c(F)c(F)c2)no1
InChIInChI=1S/C14H16F3N3O/c1-3-9(18-4-2)7-12-19-14(20-21-12)8-5-10(15)13(17)11(16)6-8/h5-6,9,18H,3-4,7H2,1-2H3
InChIKeyXSAJTEAMCIEGOR-UHFFFAOYSA-N
XLogP3.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.08
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

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 81492195
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 66425105
1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 63350475
N-ethyl-3-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350803
1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63349041
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 114331208
N-ethyl-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106793455
3-methyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344890
N-ethyl-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 82008567
4-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349523
1-[3-(3,5-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
CID 63351233

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63350714) is N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCNC(CC)Cc1nc(-c2cc(F)c(F)c(F)c2)no1.
What is the InChIKey of N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is XSAJTEAMCIEGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-3-9(18-4-2)7-12-19-14(20-21-12)8-5-10(15)13(17)11(16)6-8/h5-6,9,18H,3-4,7H2,1-2H3.
What are the key properties of N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-ethyl-1-[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 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63350714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).