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

C9H6BrClFN3O — CID 107632717

IUPACN-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(Br)c(Nc2nnc(CCl)o2)c1
InChIInChI=1S/C9H6BrClFN3O/c10-6-2-1-5(12)3-7(6)13-9-15-14-8(4-11)16-9/h1-3H,4H2,(H,13,15)
InChIKeyPOQXYZWOUBEFML-UHFFFAOYSA-N
MW306.52 g/mol
LogP3.45
Rot. Bonds3

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

N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 107632717) has the molecular formula C9H6BrClFN3O and a molecular weight of 306.52 g/mol. Its IUPAC name is N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
PubChem CID107632717
Molecular FormulaC9H6BrClFN3O
Molecular Weight306.52 g/mol
Exact Mass304.94
IUPAC NameN-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(Br)c(Nc2nnc(CCl)o2)c1
InChIInChI=1S/C9H6BrClFN3O/c10-6-2-1-5(12)3-7(6)13-9-15-14-8(4-11)16-9/h1-3H,4H2,(H,13,15)
InChIKeyPOQXYZWOUBEFML-UHFFFAOYSA-N
XLogP3.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956485
N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106956428
N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 107594506
5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106958967
N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968419
5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106957569
N-(2-bromophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956430
N-(5-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956705
N-(2-chloro-5-fluorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107532091
2-bromo-5-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 107914961
N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106963881
5-(chloromethyl)-N-(3-phenoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106957175

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (CID 107632717) is N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is Fc1ccc(Br)c(Nc2nnc(CCl)o2)c1.
What is the InChIKey of N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is POQXYZWOUBEFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN3O/c10-6-2-1-5(12)3-7(6)13-9-15-14-8(4-11)16-9/h1-3H,4H2,(H,13,15).
What are the key properties of N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 306.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 107632717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).