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

C15H19ClFN3O — CID 82792741

IUPAC3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
SMILESCC(C)C(c1nc(Cc2cccc(Cl)c2F)no1)C(C)N
InChIInChI=1S/C15H19ClFN3O/c1-8(2)13(9(3)18)15-19-12(20-21-15)7-10-5-4-6-11(16)14(10)17/h4-6,8-9,13H,7,18H2,1-3H3
InChIKeyLXTOVXLUHCEMOI-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.54
Rot. Bonds5

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

3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine (PubChem CID 82792741) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine.

Molecular Properties

Compound Name3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
PubChem CID82792741
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC Name3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
SMILESCC(C)C(c1nc(Cc2cccc(Cl)c2F)no1)C(C)N
InChIInChI=1S/C15H19ClFN3O/c1-8(2)13(9(3)18)15-19-12(20-21-15)7-10-5-4-6-11(16)14(10)17/h4-6,8-9,13H,7,18H2,1-3H3
InChIKeyLXTOVXLUHCEMOI-UHFFFAOYSA-N
XLogP3.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 82803706
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82803010
(1R)-1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904292
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82802562
2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 82802800
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350470
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350906
2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82802106
(1R)-1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901558
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105696
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 82787634
(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104880512

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine?
The IUPAC name of 3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine (CID 82792741) is 3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine.
What is the SMILES notation for 3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine?
The canonical SMILES for 3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine is CC(C)C(c1nc(Cc2cccc(Cl)c2F)no1)C(C)N.
What is the InChIKey of 3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine?
The InChIKey is LXTOVXLUHCEMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-8(2)13(9(3)18)15-19-12(20-21-15)7-10-5-4-6-11(16)14(10)17/h4-6,8-9,13H,7,18H2,1-3H3.
What are the key properties of 3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine?
3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine has a molecular weight of 311.79 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine is sourced from PubChem (CID 82792741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).