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

C11H9BrF3N3O2 — CID 107914944

IUPAC3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1nnc(CNc2ccc(OC(F)(F)F)c(Br)c2)o1
InChIInChI=1S/C11H9BrF3N3O2/c1-6-17-18-10(19-6)5-16-7-2-3-9(8(12)4-7)20-11(13,14)15/h2-4,16H,5H2,1H3
InChIKeySHMBRYHRJNKBCG-UHFFFAOYSA-N
MW352.11 g/mol
LogP3.65
Rot. Bonds4

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

3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 107914944) has the molecular formula C11H9BrF3N3O2 and a molecular weight of 352.11 g/mol. Its IUPAC name is 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID107914944
Molecular FormulaC11H9BrF3N3O2
Molecular Weight352.11 g/mol
Exact Mass350.98
IUPAC Name3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1nnc(CNc2ccc(OC(F)(F)F)c(Br)c2)o1
InChIInChI=1S/C11H9BrF3N3O2/c1-6-17-18-10(19-6)5-16-7-2-3-9(8(12)4-7)20-11(13,14)15/h2-4,16H,5H2,1H3
InChIKeySHMBRYHRJNKBCG-UHFFFAOYSA-N
XLogP3.65
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.11
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (CID 107914944) is 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is Cc1nnc(CNc2ccc(OC(F)(F)F)c(Br)c2)o1.
What is the InChIKey of 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is SHMBRYHRJNKBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O2/c1-6-17-18-10(19-6)5-16-7-2-3-9(8(12)4-7)20-11(13,14)15/h2-4,16H,5H2,1H3.
What are the key properties of 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 352.11 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107914944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).