4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine

C8H11BrF3N3O — CID 61491389

IUPAC4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine
SMILESNc1nn(CCCOCC(F)(F)F)cc1Br
InChIInChI=1S/C8H11BrF3N3O/c9-6-4-15(14-7(6)13)2-1-3-16-5-8(10,11)12/h4H,1-3,5H2,(H2,13,14)
InChIKeyDVWSXFUUSZKNMG-UHFFFAOYSA-N
MW302.09 g/mol
LogP2.20
Rot. Bonds5

About 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine

4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine (PubChem CID 61491389) has the molecular formula C8H11BrF3N3O and a molecular weight of 302.09 g/mol. Its IUPAC name is 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine
PubChem CID61491389
Molecular FormulaC8H11BrF3N3O
Molecular Weight302.09 g/mol
Exact Mass301.00
IUPAC Name4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine
SMILESNc1nn(CCCOCC(F)(F)F)cc1Br
InChIInChI=1S/C8H11BrF3N3O/c9-6-4-15(14-7(6)13)2-1-3-16-5-8(10,11)12/h4H,1-3,5H2,(H2,13,14)
InChIKeyDVWSXFUUSZKNMG-UHFFFAOYSA-N
XLogP2.20
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.09
LogP ≤ 52.20
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 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine?
The IUPAC name of 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine (CID 61491389) is 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine.
What is the SMILES notation for 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine?
The canonical SMILES for 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine is Nc1nn(CCCOCC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine?
The InChIKey is DVWSXFUUSZKNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3N3O/c9-6-4-15(14-7(6)13)2-1-3-16-5-8(10,11)12/h4H,1-3,5H2,(H2,13,14).
What are the key properties of 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine?
4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine has a molecular weight of 302.09 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-3-amine is sourced from PubChem (CID 61491389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).