(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine

C14H17ClFN3O — CID 104880512

IUPAC(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C14H17ClFN3O/c1-8(2)6-12(17)14-18-13(19-20-14)7-9-10(15)4-3-5-11(9)16/h3-5,8,12H,6-7,17H2,1-2H3/t12-/m0/s1
InChIKeyXTWFIYGWDJKROI-LBPRGKRZSA-N
MW297.76 g/mol
LogP3.50
Rot. Bonds5

About (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine

(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (PubChem CID 104880512) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
PubChem CID104880512
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
SMILESCC(C)C[C@H](N)c1nc(Cc2c(F)cccc2Cl)no1
InChIInChI=1S/C14H17ClFN3O/c1-8(2)6-12(17)14-18-13(19-20-14)7-9-10(15)4-3-5-11(9)16/h3-5,8,12H,6-7,17H2,1-2H3/t12-/m0/s1
InChIKeyXTWFIYGWDJKROI-LBPRGKRZSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine with MolForge

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Related Compounds

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
3-amino-3-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 63024375
1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63350444
(1R)-1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901558
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540106
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(R)-cyclohexyl(phenyl)methyl]-1,2,4-oxadiazole
CID 41353965
(1R)-3-methyl-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 94400325
2-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798327
4-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 63024030
(1R)-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904228
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The IUPAC name of (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine (CID 104880512) is (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine.
What is the SMILES notation for (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The canonical SMILES for (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is CC(C)C[C@H](N)c1nc(Cc2c(F)cccc2Cl)no1.
What is the InChIKey of (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
The InChIKey is XTWFIYGWDJKROI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-8(2)6-12(17)14-18-13(19-20-14)7-9-10(15)4-3-5-11(9)16/h3-5,8,12H,6-7,17H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine?
(1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine has a molecular weight of 297.76 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 104880512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).