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

C13H15ClFN3O — CID 103832860

IUPAC(1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-3-7(2)11(16)13-17-12(18-19-13)9-5-4-8(15)6-10(9)14/h4-7,11H,3,16H2,1-2H3/t7-,11-/m0/s1
InChIKeyPIEMHWCXVMOVDK-CPCISQLKSA-N
MW283.73 g/mol
LogP3.58
Rot. Bonds4

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

(1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 103832860) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is (1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID103832860
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name(1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C13H15ClFN3O/c1-3-7(2)11(16)13-17-12(18-19-13)9-5-4-8(15)6-10(9)14/h4-7,11H,3,16H2,1-2H3/t7-,11-/m0/s1
InChIKeyPIEMHWCXVMOVDK-CPCISQLKSA-N
XLogP3.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 62945976
1-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107280219
1-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 107923527
2-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222472
(1S,2S)-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106789684
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 43152100
5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847241
5-chloro-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 62944891
(1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900334
2-methyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43622133
(1R)-1-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 82625186

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 103832860) is (1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CC[C@H](C)[C@H](N)c1nc(-c2ccc(F)cc2Cl)no1.
What is the InChIKey of (1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is PIEMHWCXVMOVDK-CPCISQLKSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-3-7(2)11(16)13-17-12(18-19-13)9-5-4-8(15)6-10(9)14/h4-7,11H,3,16H2,1-2H3/t7-,11-/m0/s1.
What are the key properties of (1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 283.73 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 103832860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).