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

C12H13BrFN3O — CID 117499167

IUPAC[3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(C)(F)c1ccc(-c2noc(CN)n2)cc1Br
InChIInChI=1S/C12H13BrFN3O/c1-12(2,14)8-4-3-7(5-9(8)13)11-16-10(6-15)18-17-11/h3-5H,6,15H2,1-2H3
InChIKeyWVONQXBUNQPYTJ-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.16
Rot. Bonds3

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

[3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117499167) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is [3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117499167
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name[3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC(C)(F)c1ccc(-c2noc(CN)n2)cc1Br
InChIInChI=1S/C12H13BrFN3O/c1-12(2,14)8-4-3-7(5-9(8)13)11-16-10(6-15)18-17-11/h3-5H,6,15H2,1-2H3
InChIKeyWVONQXBUNQPYTJ-UHFFFAOYSA-N
XLogP3.16
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.16
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-(1-fluoroethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117482941
[3-[2-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117342084
[3-[5-(1,1-difluoroethyl)-2-fluorophenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117395718
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-[(2-methylpropan-2-yl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 82479873
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82809463
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115565498

Frequently Asked Questions

What is the IUPAC name of [3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 117499167) is [3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is CC(C)(F)c1ccc(-c2noc(CN)n2)cc1Br.
What is the InChIKey of [3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is WVONQXBUNQPYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-12(2,14)8-4-3-7(5-9(8)13)11-16-10(6-15)18-17-11/h3-5H,6,15H2,1-2H3.
What are the key properties of [3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[3-bromo-4-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 314.16 g/mol, XLogP of 3.16, 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-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117499167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).