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

C13H15BrFN3O — CID 107145026

IUPAC(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCC[C@H](N)c1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C13H15BrFN3O/c1-2-3-4-11(16)13-17-12(18-19-13)8-5-9(14)7-10(15)6-8/h5-7,11H,2-4,16H2,1H3/t11-/m0/s1
InChIKeyCTJCGOZILPDSRF-NSHDSACASA-N
MW328.19 g/mol
LogP3.83
Rot. Bonds5

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

(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 107145026) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is (1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID107145026
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCC[C@H](N)c1nc(-c2cc(F)cc(Br)c2)no1
InChIInChI=1S/C13H15BrFN3O/c1-2-3-4-11(16)13-17-12(18-19-13)8-5-9(14)7-10(15)6-8/h5-7,11H,2-4,16H2,1H3/t11-/m0/s1
InChIKeyCTJCGOZILPDSRF-NSHDSACASA-N
XLogP3.83
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057410
(1R)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899548
3-(3-bromo-5-fluorophenyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 66424308
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66424909
3-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 66425897
(1S)-1-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832546
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832392
1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115565639
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 66425589
(1S)-1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107144899
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of (1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 107145026) is (1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for (1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for (1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCCC[C@H](N)c1nc(-c2cc(F)cc(Br)c2)no1.
What is the InChIKey of (1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is CTJCGOZILPDSRF-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-2-3-4-11(16)13-17-12(18-19-13)8-5-9(14)7-10(15)6-8/h5-7,11H,2-4,16H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
(1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 328.19 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 107145026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).