N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

C9H15F3N4O — CID 66193385

IUPACN-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-7(2)13-5-8-6-16(15-14-8)3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyDPTZOVQFDPPOHW-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.31
Rot. Bonds6

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

N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 66193385) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID66193385
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC NameN-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-7(2)13-5-8-6-16(15-14-8)3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyDPTZOVQFDPPOHW-UHFFFAOYSA-N
XLogP1.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (CID 66193385) is N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCOC(F)(F)F)nn1.
What is the InChIKey of N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is DPTZOVQFDPPOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-7(2)13-5-8-6-16(15-14-8)3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 252.24 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66193385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).