N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine

C12H12F3N3O — CID 63190034

IUPACN-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCC(NC)c1nnc(-c2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C12H12F3N3O/c1-3-9(16-2)12-18-17-11(19-12)6-4-7(13)10(15)8(14)5-6/h4-5,9,16H,3H2,1-2H3
InChIKeyCKQDKVQZWHCUOU-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.82
Rot. Bonds4

About N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine

N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 63190034) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID63190034
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC NameN-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCCC(NC)c1nnc(-c2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C12H12F3N3O/c1-3-9(16-2)12-18-17-11(19-12)6-4-7(13)10(15)8(14)5-6/h4-5,9,16H,3H2,1-2H3
InChIKeyCKQDKVQZWHCUOU-UHFFFAOYSA-N
XLogP2.82
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63190079
1-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62858085
1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 55124209
1-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62857445
1-[5-(3-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 81263147
1-[5-(4-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 114028151
N-methyl-1-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 65216143
N-methyl-1-[5-(1H-pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63080882
N-methyl-1-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62859615
1-[5-(3-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 66473095
1-[5-(3,5-dibromophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 107981062
1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62857091

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 63190034) is N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is CCC(NC)c1nnc(-c2cc(F)c(F)c(F)c2)o1.
What is the InChIKey of N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is CKQDKVQZWHCUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-3-9(16-2)12-18-17-11(19-12)6-4-7(13)10(15)8(14)5-6/h4-5,9,16H,3H2,1-2H3.
What are the key properties of N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 271.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 63190034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).