4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine

C9H15F3N4 — CID 104539267

IUPAC4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CCC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4/c10-9(11,12)4-6-16-7-8(14-15-16)3-1-2-5-13/h7H,1-6,13H2
InChIKeySYRBWVJSXCSJRP-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.51
Rot. Bonds6

About 4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine

4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine (PubChem CID 104539267) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine
PubChem CID104539267
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CCC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4/c10-9(11,12)4-6-16-7-8(14-15-16)3-1-2-5-13/h7H,1-6,13H2
InChIKeySYRBWVJSXCSJRP-UHFFFAOYSA-N
XLogP1.51
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.51
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-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine (CID 104539267) is 4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine is NCCCCc1cn(CCC(F)(F)F)nn1.
What is the InChIKey of 4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine?
The InChIKey is SYRBWVJSXCSJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c10-9(11,12)4-6-16-7-8(14-15-16)3-1-2-5-13/h7H,1-6,13H2.
What are the key properties of 4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine?
4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine has a molecular weight of 236.24 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,3,3-trifluoropropyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).