2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine

C16H21F3N4O — CID 68593314

IUPAC2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCC(CC)C(N)c1ncnn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3N4O/c1-3-12(4-2)14(20)15-21-10-22-23(15)9-11-5-7-13(8-6-11)24-16(17,18)19/h5-8,10,12,14H,3-4,9,20H2,1-2H3
InChIKeyYFFRLIFEWYVVHL-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.66
Rot. Bonds7

About 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine

2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine (PubChem CID 68593314) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
PubChem CID68593314
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCC(CC)C(N)c1ncnn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H21F3N4O/c1-3-12(4-2)14(20)15-21-10-22-23(15)9-11-5-7-13(8-6-11)24-16(17,18)19/h5-8,10,12,14H,3-4,9,20H2,1-2H3
InChIKeyYFFRLIFEWYVVHL-UHFFFAOYSA-N
XLogP3.66
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine?
The IUPAC name of 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine (CID 68593314) is 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine.
What is the SMILES notation for 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine?
The canonical SMILES for 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine is CCC(CC)C(N)c1ncnn1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine?
The InChIKey is YFFRLIFEWYVVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O/c1-3-12(4-2)14(20)15-21-10-22-23(15)9-11-5-7-13(8-6-11)24-16(17,18)19/h5-8,10,12,14H,3-4,9,20H2,1-2H3.
What are the key properties of 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine?
2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine has a molecular weight of 342.37 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine is sourced from PubChem (CID 68593314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).