3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C8H13F3N4 — CID 64554817

IUPAC3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCC(NCCC(F)(F)F)c1nncn1C
InChIInChI=1S/C8H13F3N4/c1-6(7-14-13-5-15(7)2)12-4-3-8(9,10)11/h5-6,12H,3-4H2,1-2H3
InChIKeyVYUGAYGELXRGAW-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.42
Rot. Bonds4

About 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 64554817) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID64554817
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCC(NCCC(F)(F)F)c1nncn1C
InChIInChI=1S/C8H13F3N4/c1-6(7-14-13-5-15(7)2)12-4-3-8(9,10)11/h5-6,12H,3-4H2,1-2H3
InChIKeyVYUGAYGELXRGAW-UHFFFAOYSA-N
XLogP1.42
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 64554817) is 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is CC(NCCC(F)(F)F)c1nncn1C.
What is the InChIKey of 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is VYUGAYGELXRGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-6(7-14-13-5-15(7)2)12-4-3-8(9,10)11/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 64554817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).