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

C14H18FN3O — CID 43329973

IUPAC1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C14H18FN3O/c1-9(2)7-12(16)14-17-13(18-19-14)8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,16H2,1-2H3
InChIKeyNQCILAFEBANOPQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.85
Rot. Bonds5

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

1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 43329973) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID43329973
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1nc(Cc2ccc(F)cc2)no1
InChIInChI=1S/C14H18FN3O/c1-9(2)7-12(16)14-17-13(18-19-14)8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,16H2,1-2H3
InChIKeyNQCILAFEBANOPQ-UHFFFAOYSA-N
XLogP2.85
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 43329973) is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CC(C)CC(N)c1nc(Cc2ccc(F)cc2)no1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is NQCILAFEBANOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-9(2)7-12(16)14-17-13(18-19-14)8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8,16H2,1-2H3.
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 263.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 43329973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).