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

C14H17ClFN3O — CID 82802106

IUPAC2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)c1nc(Cc2cccc(Cl)c2F)no1
InChIInChI=1S/C14H17ClFN3O/c1-3-14(2,8-17)13-18-11(19-20-13)7-9-5-4-6-10(15)12(9)16/h4-6H,3,7-8,17H2,1-2H3
InChIKeyHFFWHGNMCHFVLU-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.08
Rot. Bonds5

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

2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 82802106) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is 2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID82802106
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)c1nc(Cc2cccc(Cl)c2F)no1
InChIInChI=1S/C14H17ClFN3O/c1-3-14(2,8-17)13-18-11(19-20-13)7-9-5-4-6-10(15)12(9)16/h4-6H,3,7-8,17H2,1-2H3
InChIKeyHFFWHGNMCHFVLU-UHFFFAOYSA-N
XLogP3.08
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.08
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]-1-cyclopropylethanamine
CID 82802110
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 82803706
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430577
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798327
2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 82802800
3-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 82792741
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82802562
(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]cyclohexan-1-amine
CID 82787634
4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 82806983
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82803010
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 65261818

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of 2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 82802106) is 2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for 2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCC(C)(CN)c1nc(Cc2cccc(Cl)c2F)no1.
What is the InChIKey of 2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is HFFWHGNMCHFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-3-14(2,8-17)13-18-11(19-20-13)7-9-5-4-6-10(15)12(9)16/h4-6H,3,7-8,17H2,1-2H3.
What are the key properties of 2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 297.76 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 82802106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).