N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine

C11H18F3N3O — CID 55111057

IUPACN-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-2-3-15-6-10-7-16-17(8-10)4-5-18-9-11(12,13)14/h7-8,15H,2-6,9H2,1H3
InChIKeyOJQVMWQOKYTFHH-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.96
Rot. Bonds8

About N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine

N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 55111057) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine
PubChem CID55111057
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC NameN-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-2-3-15-6-10-7-16-17(8-10)4-5-18-9-11(12,13)14/h7-8,15H,2-6,9H2,1H3
InChIKeyOJQVMWQOKYTFHH-UHFFFAOYSA-N
XLogP1.96
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine (CID 55111057) is N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(CCOCC(F)(F)F)c1.
What is the InChIKey of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is OJQVMWQOKYTFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-2-3-15-6-10-7-16-17(8-10)4-5-18-9-11(12,13)14/h7-8,15H,2-6,9H2,1H3.
What are the key properties of N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 265.28 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 55111057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).