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

C11H11BrFN3O — CID 62137552

IUPACN-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2ccc(F)cc2Br)o1
InChIInChI=1S/C11H11BrFN3O/c1-2-14-6-10-15-16-11(17-10)8-4-3-7(13)5-9(8)12/h3-5,14H,2,6H2,1H3
InChIKeyDMBKYCBACUSHLL-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.75
Rot. Bonds4

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

N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 62137552) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID62137552
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC NameN-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2ccc(F)cc2Br)o1
InChIInChI=1S/C11H11BrFN3O/c1-2-14-6-10-15-16-11(17-10)8-4-3-7(13)5-9(8)12/h3-5,14H,2,6H2,1H3
InChIKeyDMBKYCBACUSHLL-UHFFFAOYSA-N
XLogP2.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 79756384
N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 114026372
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
ethyl 5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619275
N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 79206848
N-[[4-(2-bromo-4-fluorophenyl)thiadiazol-5-yl]methyl]ethanamine
CID 114069218
N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 60685576
3-[5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62138540
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methylbutan-2-ol
CID 65106277
N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968419
N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137390
5-(ethylaminomethyl)-N-(4-fluoro-2-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 106962829

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 62137552) is N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(-c2ccc(F)cc2Br)o1.
What is the InChIKey of N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is DMBKYCBACUSHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-2-14-6-10-15-16-11(17-10)8-4-3-7(13)5-9(8)12/h3-5,14H,2,6H2,1H3.
What are the key properties of N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 300.13 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 62137552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).