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

C12H12F3N3O — CID 75498283

IUPAC5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCCCc1nnc(NCc2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C12H12F3N3O/c1-2-3-10-17-18-12(19-10)16-6-7-4-8(13)11(15)9(14)5-7/h4-5H,2-3,6H2,1H3,(H,16,18)
InChIKeyUZMHVLRBPSHMGN-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.05
Rot. Bonds5

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

5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 75498283) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID75498283
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCCCc1nnc(NCc2cc(F)c(F)c(F)c2)o1
InChIInChI=1S/C12H12F3N3O/c1-2-3-10-17-18-12(19-10)16-6-7-4-8(13)11(15)9(14)5-7/h4-5H,2-3,6H2,1H3,(H,16,18)
InChIKeyUZMHVLRBPSHMGN-UHFFFAOYSA-N
XLogP3.05
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine (CID 75498283) is 5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine is CCCc1nnc(NCc2cc(F)c(F)c(F)c2)o1.
What is the InChIKey of 5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is UZMHVLRBPSHMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-2-3-10-17-18-12(19-10)16-6-7-4-8(13)11(15)9(14)5-7/h4-5H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 271.24 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 5-propyl-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 75498283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).