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

C11H9BrF3N3O — CID 107914693

IUPAC3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1nnc(CNc2cc(Br)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C11H9BrF3N3O/c1-6-17-18-10(19-6)5-16-9-3-7(11(13,14)15)2-8(12)4-9/h2-4,16H,5H2,1H3
InChIKeyJADAZFTVSNKOAM-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.77
Rot. Bonds3

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

3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 107914693) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID107914693
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1nnc(CNc2cc(Br)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C11H9BrF3N3O/c1-6-17-18-10(19-6)5-16-9-3-7(11(13,14)15)2-8(12)4-9/h2-4,16H,5H2,1H3
InChIKeyJADAZFTVSNKOAM-UHFFFAOYSA-N
XLogP3.77
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline (CID 107914693) is 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline is Cc1nnc(CNc2cc(Br)cc(C(F)(F)F)c2)o1.
What is the InChIKey of 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is JADAZFTVSNKOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c1-6-17-18-10(19-6)5-16-9-3-7(11(13,14)15)2-8(12)4-9/h2-4,16H,5H2,1H3.
What are the key properties of 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline?
3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 336.11 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 107914693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).