N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine

C9H16F3N5O — CID 63828126

IUPACN-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1CCOCC(F)(F)F
InChIInChI=1S/C9H16F3N5O/c1-2-3-13-6-8-14-15-16-17(8)4-5-18-7-9(10,11)12/h13H,2-7H2,1H3
InChIKeyJEMOIRQTFBTXEX-UHFFFAOYSA-N
MW267.25 g/mol
LogP0.75
Rot. Bonds8

About N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine

N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 63828126) has the molecular formula C9H16F3N5O and a molecular weight of 267.25 g/mol. Its IUPAC name is N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine
PubChem CID63828126
Molecular FormulaC9H16F3N5O
Molecular Weight267.25 g/mol
Exact Mass267.13
IUPAC NameN-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1CCOCC(F)(F)F
InChIInChI=1S/C9H16F3N5O/c1-2-3-13-6-8-14-15-16-17(8)4-5-18-7-9(10,11)12/h13H,2-7H2,1H3
InChIKeyJEMOIRQTFBTXEX-UHFFFAOYSA-N
XLogP0.75
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine (CID 63828126) is N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1CCOCC(F)(F)F.
What is the InChIKey of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is JEMOIRQTFBTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N5O/c1-2-3-13-6-8-14-15-16-17(8)4-5-18-7-9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 267.25 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 63828126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).