3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine

C13H13F4N3O — CID 62136902

IUPAC3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2ccc(F)c(C(F)(F)F)c2)o1
InChIInChI=1S/C13H13F4N3O/c1-18-6-2-3-11-19-20-12(21-11)8-4-5-10(14)9(7-8)13(15,16)17/h4-5,7,18H,2-3,6H2,1H3
InChIKeyYTXRWFBELNXJEL-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.05
Rot. Bonds5

About 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine

3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 62136902) has the molecular formula C13H13F4N3O and a molecular weight of 303.26 g/mol. Its IUPAC name is 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID62136902
Molecular FormulaC13H13F4N3O
Molecular Weight303.26 g/mol
Exact Mass303.10
IUPAC Name3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2ccc(F)c(C(F)(F)F)c2)o1
InChIInChI=1S/C13H13F4N3O/c1-18-6-2-3-11-19-20-12(21-11)8-4-5-10(14)9(7-8)13(15,16)17/h4-5,7,18H,2-3,6H2,1H3
InChIKeyYTXRWFBELNXJEL-UHFFFAOYSA-N
XLogP3.05
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (CID 62136902) is 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is CNCCCc1nnc(-c2ccc(F)c(C(F)(F)F)c2)o1.
What is the InChIKey of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is YTXRWFBELNXJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O/c1-18-6-2-3-11-19-20-12(21-11)8-4-5-10(14)9(7-8)13(15,16)17/h4-5,7,18H,2-3,6H2,1H3.
What are the key properties of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 303.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 62136902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).