1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine

C11H18F3N3O — CID 62732034

IUPAC1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-2-10(15)5-9-6-16-17(7-9)3-4-18-8-11(12,13)14/h6-7,10H,2-5,8,15H2,1H3
InChIKeyVDSSURUBRCYLOU-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.74
Rot. Bonds7

About 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine

1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine (PubChem CID 62732034) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine
PubChem CID62732034
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cnn(CCOCC(F)(F)F)c1
InChIInChI=1S/C11H18F3N3O/c1-2-10(15)5-9-6-16-17(7-9)3-4-18-8-11(12,13)14/h6-7,10H,2-5,8,15H2,1H3
InChIKeyVDSSURUBRCYLOU-UHFFFAOYSA-N
XLogP1.74
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-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 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine (CID 62732034) is 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine is CCC(N)Cc1cnn(CCOCC(F)(F)F)c1.
What is the InChIKey of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine?
The InChIKey is VDSSURUBRCYLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-2-10(15)5-9-6-16-17(7-9)3-4-18-8-11(12,13)14/h6-7,10H,2-5,8,15H2,1H3.
What are the key properties of 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine?
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine has a molecular weight of 265.28 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 62732034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).