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

C9H5ClF3N3O — CID 106957569

IUPAC5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESFc1cc(Nc2nnc(CCl)o2)cc(F)c1F
InChIInChI=1S/C9H5ClF3N3O/c10-3-7-15-16-9(17-7)14-4-1-5(11)8(13)6(12)2-4/h1-2H,3H2,(H,14,16)
InChIKeyYIZURMLNSWGPES-UHFFFAOYSA-N
MW263.61 g/mol
LogP2.97
Rot. Bonds3

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

5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106957569) has the molecular formula C9H5ClF3N3O and a molecular weight of 263.61 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106957569
Molecular FormulaC9H5ClF3N3O
Molecular Weight263.61 g/mol
Exact Mass263.01
IUPAC Name5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
SMILESFc1cc(Nc2nnc(CCl)o2)cc(F)c1F
InChIInChI=1S/C9H5ClF3N3O/c10-3-7-15-16-9(17-7)14-4-1-5(11)8(13)6(12)2-4/h1-2H,3H2,(H,14,16)
InChIKeyYIZURMLNSWGPES-UHFFFAOYSA-N
XLogP2.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 107594506
N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 107632717
5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956485
5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106958967
N-(3,5-dichloro-4-fluorophenyl)-5-(ethylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 107581548
5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956629
5-(chloromethyl)-N-(3-phenoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106957175
5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106957049
5-(aminomethyl)-N-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106966677
5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106957194
N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 107581526
N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106956428

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine (CID 106957569) is 5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine is Fc1cc(Nc2nnc(CCl)o2)cc(F)c1F.
What is the InChIKey of 5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is YIZURMLNSWGPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3O/c10-3-7-15-16-9(17-7)14-4-1-5(11)8(13)6(12)2-4/h1-2H,3H2,(H,14,16).
What are the key properties of 5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 263.61 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).