(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

C16H22FN3O — CID 104900127

IUPAC(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(C(C)(C)c2ccc(F)cc2)no1
InChIInChI=1S/C16H22FN3O/c1-5-10(2)13(18)14-19-15(20-21-14)16(3,4)11-6-8-12(17)9-7-11/h6-10,13H,5,18H2,1-4H3/t10?,13-/m0/s1
InChIKeyFAOPCDBBECYQEH-HQVZTVAUSA-N
MW291.37 g/mol
LogP3.58
Rot. Bonds5

About (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 104900127) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID104900127
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)[C@H](N)c1nc(C(C)(C)c2ccc(F)cc2)no1
InChIInChI=1S/C16H22FN3O/c1-5-10(2)13(18)14-19-15(20-21-14)16(3,4)11-6-8-12(17)9-7-11/h6-10,13H,5,18H2,1-4H3/t10?,13-/m0/s1
InChIKeyFAOPCDBBECYQEH-HQVZTVAUSA-N
XLogP3.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904161
N-ethyl-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 64768786
cyclopropyl-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 64759558
3-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 64770540
1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 64769367
[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 64759373
ethyl 3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazole-5-carboxylate
CID 64759934
(1R)-1-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899768
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 62945976
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923527
(1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 103832860
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107280219

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 104900127) is (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCC(C)[C@H](N)c1nc(C(C)(C)c2ccc(F)cc2)no1.
What is the InChIKey of (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is FAOPCDBBECYQEH-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-5-10(2)13(18)14-19-15(20-21-14)16(3,4)11-6-8-12(17)9-7-11/h6-10,13H,5,18H2,1-4H3/t10?,13-/m0/s1.
What are the key properties of (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 291.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 104900127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).