N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine

C12H13BrF2N4O — CID 107608662

IUPACN-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(F)c(Br)cc2F)o1
InChIInChI=1S/C12H13BrF2N4O/c1-2-3-16-6-11-18-19-12(20-11)17-10-5-8(14)7(13)4-9(10)15/h4-5,16H,2-3,6H2,1H3,(H,17,19)
InChIKeyYORQXGOHYZLXGZ-UHFFFAOYSA-N
MW347.16 g/mol
LogP3.35
Rot. Bonds6

About N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine

N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 107608662) has the molecular formula C12H13BrF2N4O and a molecular weight of 347.16 g/mol. Its IUPAC name is N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID107608662
Molecular FormulaC12H13BrF2N4O
Molecular Weight347.16 g/mol
Exact Mass346.02
IUPAC NameN-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2cc(F)c(Br)cc2F)o1
InChIInChI=1S/C12H13BrF2N4O/c1-2-3-16-6-11-18-19-12(20-11)17-10-5-8(14)7(13)4-9(10)15/h4-5,16H,2-3,6H2,1H3,(H,17,19)
InChIKeyYORQXGOHYZLXGZ-UHFFFAOYSA-N
XLogP3.35
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 107608662) is N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is CCCNCc1nnc(Nc2cc(F)c(Br)cc2F)o1.
What is the InChIKey of N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is YORQXGOHYZLXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N4O/c1-2-3-16-6-11-18-19-12(20-11)17-10-5-8(14)7(13)4-9(10)15/h4-5,16H,2-3,6H2,1H3,(H,17,19).
What are the key properties of N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 347.16 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 107608662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).