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

C15H19ClFN3O — CID 65261818

IUPAC3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
SMILESCC(C)(N)C(C)(C)c1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C15H19ClFN3O/c1-14(2,15(3,4)18)13-19-12(20-21-13)7-9-5-6-10(17)8-11(9)16/h5-6,8H,7,18H2,1-4H3
InChIKeyMLXJYNSTYGPLJR-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.47
Rot. Bonds4

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

3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine (PubChem CID 65261818) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
PubChem CID65261818
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
SMILESCC(C)(N)C(C)(C)c1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C15H19ClFN3O/c1-14(2,15(3,4)18)13-19-12(20-21-13)7-9-5-6-10(17)8-11(9)16/h5-6,8H,7,18H2,1-4H3
InChIKeyMLXJYNSTYGPLJR-UHFFFAOYSA-N
XLogP3.47
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine with MolForge

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Related Compounds

1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 63344871
3-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-1,2,4-oxadiazol-5-amine
CID 63036885
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63034936
4-[[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 63034928
[4-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
CID 66380141
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157675
[1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433753
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63349993
2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82802106
methyl 1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79714467
3-[(2-chloro-4-fluorophenyl)methyl]-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655449

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine?
The IUPAC name of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine (CID 65261818) is 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine.
What is the SMILES notation for 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine?
The canonical SMILES for 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine is CC(C)(N)C(C)(C)c1nc(Cc2ccc(F)cc2Cl)no1.
What is the InChIKey of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine?
The InChIKey is MLXJYNSTYGPLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-14(2,15(3,4)18)13-19-12(20-21-13)7-9-5-6-10(17)8-11(9)16/h5-6,8H,7,18H2,1-4H3.
What are the key properties of 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine?
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine has a molecular weight of 311.79 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine is sourced from PubChem (CID 65261818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).