[3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine

C11H11BrFN3O — CID 117482941

IUPAC[3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(F)c1ccc(-c2noc(CN)n2)cc1Br
InChIInChI=1S/C11H11BrFN3O/c1-6(13)8-3-2-7(4-9(8)12)11-15-10(5-14)17-16-11/h2-4,6H,5,14H2,1H3
InChIKeyQMVHOIZMQBJTET-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.99
Rot. Bonds3

About [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117482941) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117482941
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name[3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(F)c1ccc(-c2noc(CN)n2)cc1Br
InChIInChI=1S/C11H11BrFN3O/c1-6(13)8-3-2-7(4-9(8)12)11-15-10(5-14)17-16-11/h2-4,6H,5,14H2,1H3
InChIKeyQMVHOIZMQBJTET-UHFFFAOYSA-N
XLogP2.99
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
[3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117499167
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 82803204
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82803670
[3-[4-(1-methoxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117338078
2-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 107916319

Frequently Asked Questions

What is the IUPAC name of [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 117482941) is [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is CC(F)c1ccc(-c2noc(CN)n2)cc1Br.
What is the InChIKey of [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is QMVHOIZMQBJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-6(13)8-3-2-7(4-9(8)12)11-15-10(5-14)17-16-11/h2-4,6H,5,14H2,1H3.
What are the key properties of [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 300.13 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-bromo-4-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117482941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).