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

C10H9ClFN3O — CID 106956485

IUPAC5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCc1cc(F)ccc1Nc1nnc(CCl)o1
InChIInChI=1S/C10H9ClFN3O/c1-6-4-7(12)2-3-8(6)13-10-15-14-9(5-11)16-10/h2-4H,5H2,1H3,(H,13,15)
InChIKeyLKCKHBGKAGUPSG-UHFFFAOYSA-N
MW241.65 g/mol
LogP3.00
Rot. Bonds3

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

5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956485) has the molecular formula C10H9ClFN3O and a molecular weight of 241.65 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956485
Molecular FormulaC10H9ClFN3O
Molecular Weight241.65 g/mol
Exact Mass241.04
IUPAC Name5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCc1cc(F)ccc1Nc1nnc(CCl)o1
InChIInChI=1S/C10H9ClFN3O/c1-6-4-7(12)2-3-8(6)13-10-15-14-9(5-11)16-10/h2-4H,5H2,1H3,(H,13,15)
InChIKeyLKCKHBGKAGUPSG-UHFFFAOYSA-N
XLogP3.00
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 53.00
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

N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 107632717
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
5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106957569
5-(ethylaminomethyl)-N-(4-fluoro-2-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 106962829
N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106956428
N-(2-chloro-5-fluorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107532091
5-(2-aminoethyl)-N-(4-fluoro-2-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 106962819
N-(2-bromo-4-fluorophenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968419
N-(2-chloro-4-fluorophenyl)-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966927
5-(chloromethyl)-N-(3-phenoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106957175
N-(4-fluoro-2-iodophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106962825

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine (CID 106956485) is 5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine is Cc1cc(F)ccc1Nc1nnc(CCl)o1.
What is the InChIKey of 5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is LKCKHBGKAGUPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3O/c1-6-4-7(12)2-3-8(6)13-10-15-14-9(5-11)16-10/h2-4H,5H2,1H3,(H,13,15).
What are the key properties of 5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 241.65 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).