N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine

C13H15F3N4 — CID 102754825

IUPACN-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cn[nH]n1)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C13H15F3N4/c1-3-17-12(11-7-18-20-19-11)10-5-4-9(6-8(10)2)13(14,15)16/h4-7,12,17H,3H2,1-2H3,(H,18,19,20)
InChIKeyXMVHHOZMHYTUIK-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.83
Rot. Bonds4

About N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine

N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine (PubChem CID 102754825) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine
PubChem CID102754825
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC NameN-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cn[nH]n1)c1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C13H15F3N4/c1-3-17-12(11-7-18-20-19-11)10-5-4-9(6-8(10)2)13(14,15)16/h4-7,12,17H,3H2,1-2H3,(H,18,19,20)
InChIKeyXMVHHOZMHYTUIK-UHFFFAOYSA-N
XLogP2.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-1-(2H-triazol-4-yl)methanamine
CID 102754821
N-[[2-methyl-4-(trifluoromethyl)phenyl]-pyridin-4-ylmethyl]ethanamine
CID 102753570
N-[2H-triazol-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 102708410
N-[1H-imidazol-2-yl-[2-methyl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 102754769
N-[[2-methyl-4-(trifluoromethyl)phenyl]-phenylmethyl]ethanamine
CID 102753616
N-[(2-chloro-5-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine
CID 105395319
N-[[2-methyl-4-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]ethanamine
CID 102753433
N-[(2-methylfuran-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 102755153
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2H-triazol-4-yl)methyl]ethanamine
CID 106762829
N-ethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]hexan-1-amine
CID 102758491
N-[(2-methylcyclopropyl)-[2-methyl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 102754363
N-[2H-triazol-4-yl-[4-(trifluoromethyl)-3-pyridinyl]methyl]propan-1-amine
CID 102708411

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine (CID 102754825) is N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine is CCNC(c1cn[nH]n1)c1ccc(C(F)(F)F)cc1C.
What is the InChIKey of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine?
The InChIKey is XMVHHOZMHYTUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-3-17-12(11-7-18-20-19-11)10-5-4-9(6-8(10)2)13(14,15)16/h4-7,12,17H,3H2,1-2H3,(H,18,19,20).
What are the key properties of N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine?
N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine has a molecular weight of 284.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 102754825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).