4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline

C11H11BrFN3O — CID 107914901

IUPAC4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2cc(F)c(Br)cc2C)o1
InChIInChI=1S/C11H11BrFN3O/c1-6-3-8(12)9(13)4-10(6)14-5-11-16-15-7(2)17-11/h3-4,14H,5H2,1-2H3
InChIKeyYNKOHWAZUXNSNJ-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.20
Rot. Bonds3

About 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline

4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 107914901) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID107914901
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCc1nnc(CNc2cc(F)c(Br)cc2C)o1
InChIInChI=1S/C11H11BrFN3O/c1-6-3-8(12)9(13)4-10(6)14-5-11-16-15-7(2)17-11/h3-4,14H,5H2,1-2H3
InChIKeyYNKOHWAZUXNSNJ-UHFFFAOYSA-N
XLogP3.20
TPSA50.95 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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 107914901) is 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline is Cc1nnc(CNc2cc(F)c(Br)cc2C)o1.
What is the InChIKey of 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is YNKOHWAZUXNSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-6-3-8(12)9(13)4-10(6)14-5-11-16-15-7(2)17-11/h3-4,14H,5H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 300.13 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 107914901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).