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

C9H15F3N4O — CID 66194128

IUPACN-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCOC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-2-3-13-6-8-7-16(15-14-8)4-5-17-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyXOVLBVQZGVAILD-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.31
Rot. Bonds7

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

N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66194128) 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-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66194128
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC NameN-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCOC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-2-3-13-6-8-7-16(15-14-8)4-5-17-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyXOVLBVQZGVAILD-UHFFFAOYSA-N
XLogP1.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine (CID 66194128) is N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCOC(F)(F)F)nn1.
What is the InChIKey of N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is XOVLBVQZGVAILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-2-3-13-6-8-7-16(15-14-8)4-5-17-9(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 252.24 g/mol, XLogP of 1.31, 7 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-1-amine is sourced from PubChem (CID 66194128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).