4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine

C8H13F3N4 — CID 104539155

IUPAC4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)6-15-5-7(13-14-15)3-1-2-4-12/h5H,1-4,6,12H2
InChIKeyUNKHVIUHDDUDIQ-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.12
Rot. Bonds5

About 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine

4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine (PubChem CID 104539155) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine
PubChem CID104539155
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)6-15-5-7(13-14-15)3-1-2-4-12/h5H,1-4,6,12H2
InChIKeyUNKHVIUHDDUDIQ-UHFFFAOYSA-N
XLogP1.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.12
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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Related Compounds

2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)ethan-1-amine dihydrochloride
CID 132372521
(2R)-1-(1-methyl-1H-1,2,3-triazol-4-yl)propan-2-amine dihydrochloride
CID 137838563
4-Butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
CID 134909816
5-Butyl-1-(1,1,2,3,3,3-hexafluoropropyl)triazole
CID 134909817
4-[(1R)-1,2,2,3,3,4,4,5,5,6,6,6-dodecafluorohexyl]-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)triazole
CID 139147986
1,4-Di(n-butyl)-1,2,3-triazole
CID 18994978
3,5-Dipentyl triazole
CID 23269501
1-Butyl-4-propyl-triazole
CID 68680561
1-Ethyl-4-pentyltriazole
CID 68686204
4-Pentyl-1-propyltriazole
CID 69281397
4-Butyl-1-octyltriazole
CID 102039662
1,4-Dihexyl-1,2,3-triazole
CID 102075505

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine (CID 104539155) is 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine is NCCCCc1cn(CC(F)(F)F)nn1.
What is the InChIKey of 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine?
The InChIKey is UNKHVIUHDDUDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c9-8(10,11)6-15-5-7(13-14-15)3-1-2-4-12/h5H,1-4,6,12H2.
What are the key properties of 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine?
4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2,2-trifluoroethyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).