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

C16H22FN3O — CID 64769367

IUPAC1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc(C(C)(C)c2ccc(F)cc2)no1
InChIInChI=1S/C16H22FN3O/c1-10(2)13(18)9-14-19-15(20-21-14)16(3,4)11-5-7-12(17)8-6-11/h5-8,10,13H,9,18H2,1-4H3
InChIKeyGICPEVWJZGVAIZ-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.06
Rot. Bonds5

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

1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (PubChem CID 64769367) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
PubChem CID64769367
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
SMILESCC(C)C(N)Cc1nc(C(C)(C)c2ccc(F)cc2)no1
InChIInChI=1S/C16H22FN3O/c1-10(2)13(18)9-14-19-15(20-21-14)16(3,4)11-5-7-12(17)8-6-11/h5-8,10,13H,9,18H2,1-4H3
InChIKeyGICPEVWJZGVAIZ-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The IUPAC name of 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine (CID 64769367) is 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The canonical SMILES for 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is CC(C)C(N)Cc1nc(C(C)(C)c2ccc(F)cc2)no1.
What is the InChIKey of 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
The InChIKey is GICPEVWJZGVAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-10(2)13(18)9-14-19-15(20-21-14)16(3,4)11-5-7-12(17)8-6-11/h5-8,10,13H,9,18H2,1-4H3.
What are the key properties of 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine?
1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine has a molecular weight of 291.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-fluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 64769367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).