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

C12H14BrFN4O — CID 106968419

IUPACN-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2ccc(F)cc2Br)o1
InChIInChI=1S/C12H14BrFN4O/c1-2-5-15-7-11-17-18-12(19-11)16-10-4-3-8(14)6-9(10)13/h3-4,6,15H,2,5,7H2,1H3,(H,16,18)
InChIKeyUERCJZGOEBXKSN-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.21
Rot. Bonds6

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

N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106968419) has the molecular formula C12H14BrFN4O and a molecular weight of 329.17 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106968419
Molecular FormulaC12H14BrFN4O
Molecular Weight329.17 g/mol
Exact Mass328.03
IUPAC NameN-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCNCc1nnc(Nc2ccc(F)cc2Br)o1
InChIInChI=1S/C12H14BrFN4O/c1-2-5-15-7-11-17-18-12(19-11)16-10-4-3-8(14)6-9(10)13/h3-4,6,15H,2,5,7H2,1H3,(H,16,18)
InChIKeyUERCJZGOEBXKSN-UHFFFAOYSA-N
XLogP3.21
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107608662
N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106963881
N-(2-fluoro-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968490
N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106965956
5-(ethylaminomethyl)-N-(4-fluoro-2-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 106962829
N-(2,6-dibromo-4-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966963
N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960031
N-(3,4-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106967871
N-(4-fluoro-2-iodophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106962825
N-(2-fluoro-6-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106965056
N-(3-chloro-5-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107371371
N-(4-fluoro-3-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960566

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 106968419) is N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is CCCNCc1nnc(Nc2ccc(F)cc2Br)o1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is UERCJZGOEBXKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O/c1-2-5-15-7-11-17-18-12(19-11)16-10-4-3-8(14)6-9(10)13/h3-4,6,15H,2,5,7H2,1H3,(H,16,18).
What are the key properties of N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 329.17 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106968419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).