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

C10H8BrClFN3O — CID 107594506

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESCc1cc(F)c(Br)cc1Nc1nnc(CCl)o1
InChIInChI=1S/C10H8BrClFN3O/c1-5-2-7(13)6(11)3-8(5)14-10-16-15-9(4-12)17-10/h2-3H,4H2,1H3,(H,14,16)
InChIKeyLRFRFDHANYXWQU-UHFFFAOYSA-N
MW320.55 g/mol
LogP3.76
Rot. Bonds3

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

N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 107594506) has the molecular formula C10H8BrClFN3O and a molecular weight of 320.55 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
PubChem CID107594506
Molecular FormulaC10H8BrClFN3O
Molecular Weight320.55 g/mol
Exact Mass318.95
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
SMILESCc1cc(F)c(Br)cc1Nc1nnc(CCl)o1
InChIInChI=1S/C10H8BrClFN3O/c1-5-2-7(13)6(11)3-8(5)14-10-16-15-9(4-12)17-10/h2-3H,4H2,1H3,(H,14,16)
InChIKeyLRFRFDHANYXWQU-UHFFFAOYSA-N
XLogP3.76
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 53.76
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-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 107632717
N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106956428
5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106957569
N-(4-bromo-2,5-difluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107608662
5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106958967
5-(2-aminoethyl)-N-(2,5-difluoro-4-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106967359
N-(5-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956705
2-N-(5-bromo-4-fluoro-2-methylphenyl)pyrimidine-2,5-diamine
CID 107590931
N-(5-bromo-4-fluoro-2-methylphenyl)-2,3,5,6-tetrafluoropyridin-4-amine
CID 107593334
N-(5-bromo-4-fluoro-2-methylphenyl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 107593354
N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958287

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine (CID 107594506) is N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is Cc1cc(F)c(Br)cc1Nc1nnc(CCl)o1.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is LRFRFDHANYXWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFN3O/c1-5-2-7(13)6(11)3-8(5)14-10-16-15-9(4-12)17-10/h2-3H,4H2,1H3,(H,14,16).
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine?
N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 320.55 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 107594506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).