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

C14H16F3N3O — CID 62136889

IUPACN-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCNCCCc1nnc(Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C14H16F3N3O/c1-18-8-2-3-12-19-20-13(21-12)9-10-4-6-11(7-5-10)14(15,16)17/h4-7,18H,2-3,8-9H2,1H3
InChIKeyWYOGKYYTECFPLF-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.83
Rot. Bonds6

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

N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 62136889) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID62136889
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESCNCCCc1nnc(Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C14H16F3N3O/c1-18-8-2-3-12-19-20-13(21-12)9-10-4-6-11(7-5-10)14(15,16)17/h4-7,18H,2-3,8-9H2,1H3
InChIKeyWYOGKYYTECFPLF-UHFFFAOYSA-N
XLogP2.83
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.83
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 N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 62136889) is N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is CNCCCc1nnc(Cc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is WYOGKYYTECFPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-18-8-2-3-12-19-20-13(21-12)9-10-4-6-11(7-5-10)14(15,16)17/h4-7,18H,2-3,8-9H2,1H3.
What are the key properties of N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 299.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).