N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine

C9H13BrF3N3 — CID 62566399

IUPACN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nn(CCNCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C9H13BrF3N3/c1-6-8(10)7(2)16(15-6)4-3-14-5-9(11,12)13/h14H,3-5H2,1-2H3
InChIKeyFHTYKICCIOFNFA-UHFFFAOYSA-N
MW300.12 g/mol
LogP2.41
Rot. Bonds4

About N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 62566399) has the molecular formula C9H13BrF3N3 and a molecular weight of 300.12 g/mol. Its IUPAC name is N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID62566399
Molecular FormulaC9H13BrF3N3
Molecular Weight300.12 g/mol
Exact Mass299.02
IUPAC NameN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nn(CCNCC(F)(F)F)c(C)c1Br
InChIInChI=1S/C9H13BrF3N3/c1-6-8(10)7(2)16(15-6)4-3-14-5-9(11,12)13/h14H,3-5H2,1-2H3
InChIKeyFHTYKICCIOFNFA-UHFFFAOYSA-N
XLogP2.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine 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-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine (CID 62566399) is N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine is Cc1nn(CCNCC(F)(F)F)c(C)c1Br.
What is the InChIKey of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is FHTYKICCIOFNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3/c1-6-8(10)7(2)16(15-6)4-3-14-5-9(11,12)13/h14H,3-5H2,1-2H3.
What are the key properties of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 300.12 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62566399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).