1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C14H24F3N3O — CID 103148033

IUPAC1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCC(CC)n1ccc(CC(N)CCOCC(F)(F)F)n1
InChIInChI=1S/C14H24F3N3O/c1-3-13(4-2)20-7-5-12(19-20)9-11(18)6-8-21-10-14(15,16)17/h5,7,11,13H,3-4,6,8-10,18H2,1-2H3
InChIKeyXFQDDYAFZVTNRP-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.08
Rot. Bonds9

About 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148033) has the molecular formula C14H24F3N3O and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148033
Molecular FormulaC14H24F3N3O
Molecular Weight307.36 g/mol
Exact Mass307.19
IUPAC Name1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCC(CC)n1ccc(CC(N)CCOCC(F)(F)F)n1
InChIInChI=1S/C14H24F3N3O/c1-3-13(4-2)20-7-5-12(19-20)9-11(18)6-8-21-10-14(15,16)17/h5,7,11,13H,3-4,6,8-10,18H2,1-2H3
InChIKeyXFQDDYAFZVTNRP-UHFFFAOYSA-N
XLogP3.08
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)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-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148033) is 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCC(CC)n1ccc(CC(N)CCOCC(F)(F)F)n1.
What is the InChIKey of 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is XFQDDYAFZVTNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O/c1-3-13(4-2)20-7-5-12(19-20)9-11(18)6-8-21-10-14(15,16)17/h5,7,11,13H,3-4,6,8-10,18H2,1-2H3.
What are the key properties of 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 307.36 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentan-3-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).