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

C8H12F3N3O — CID 115518360

IUPAC4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine
SMILESCc1nonc1CNCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-6-7(14-15-13-6)5-12-4-2-3-8(9,10)11/h12H,2-5H2,1H3
InChIKeyDIMQXDYOEMXNRE-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.81
Rot. Bonds5

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

4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine (PubChem CID 115518360) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine
PubChem CID115518360
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine
SMILESCc1nonc1CNCCCC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-6-7(14-15-13-6)5-12-4-2-3-8(9,10)11/h12H,2-5H2,1H3
InChIKeyDIMQXDYOEMXNRE-UHFFFAOYSA-N
XLogP1.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.81
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 4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine (CID 115518360) is 4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine is Cc1nonc1CNCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine?
The InChIKey is DIMQXDYOEMXNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-6-7(14-15-13-6)5-12-4-2-3-8(9,10)11/h12H,2-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine has a molecular weight of 223.20 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 115518360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).