4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine

C9H13F3IN3 — CID 116535094

IUPAC4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine
SMILESCC(CCCC(F)(F)F)n1ncc(I)c1N
InChIInChI=1S/C9H13F3IN3/c1-6(3-2-4-9(10,11)12)16-8(14)7(13)5-15-16/h5-6H,2-4,14H2,1H3
InChIKeyCNSYEXMDAPBKRZ-UHFFFAOYSA-N
MW347.12 g/mol
LogP3.36
Rot. Bonds4

About 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine

4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine (PubChem CID 116535094) has the molecular formula C9H13F3IN3 and a molecular weight of 347.12 g/mol. Its IUPAC name is 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine.

Molecular Properties

Compound Name4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine
PubChem CID116535094
Molecular FormulaC9H13F3IN3
Molecular Weight347.12 g/mol
Exact Mass347.01
IUPAC Name4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine
SMILESCC(CCCC(F)(F)F)n1ncc(I)c1N
InChIInChI=1S/C9H13F3IN3/c1-6(3-2-4-9(10,11)12)16-8(14)7(13)5-15-16/h5-6H,2-4,14H2,1H3
InChIKeyCNSYEXMDAPBKRZ-UHFFFAOYSA-N
XLogP3.36
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-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 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine?
The IUPAC name of 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine (CID 116535094) is 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine.
What is the SMILES notation for 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine?
The canonical SMILES for 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine is CC(CCCC(F)(F)F)n1ncc(I)c1N.
What is the InChIKey of 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine?
The InChIKey is CNSYEXMDAPBKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3IN3/c1-6(3-2-4-9(10,11)12)16-8(14)7(13)5-15-16/h5-6H,2-4,14H2,1H3.
What are the key properties of 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine?
4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine has a molecular weight of 347.12 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine is sourced from PubChem (CID 116535094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).