N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine

C12H18Br2F3N3 — CID 107488607

IUPACN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine
SMILESCCc1nn(CC)c(CN(CCBr)CC(F)(F)F)c1Br
InChIInChI=1S/C12H18Br2F3N3/c1-3-9-11(14)10(20(4-2)18-9)7-19(6-5-13)8-12(15,16)17/h3-8H2,1-2H3
InChIKeyGYKCPPZSCWHAEG-UHFFFAOYSA-N
MW421.10 g/mol
LogP3.99
Rot. Bonds7

About N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine (PubChem CID 107488607) has the molecular formula C12H18Br2F3N3 and a molecular weight of 421.10 g/mol. Its IUPAC name is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine
PubChem CID107488607
Molecular FormulaC12H18Br2F3N3
Molecular Weight421.10 g/mol
Exact Mass418.98
IUPAC NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine
SMILESCCc1nn(CC)c(CN(CCBr)CC(F)(F)F)c1Br
InChIInChI=1S/C12H18Br2F3N3/c1-3-9-11(14)10(20(4-2)18-9)7-19(6-5-13)8-12(15,16)17/h3-8H2,1-2H3
InChIKeyGYKCPPZSCWHAEG-UHFFFAOYSA-N
XLogP3.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.10
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine (CID 107488607) is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine is CCc1nn(CC)c(CN(CCBr)CC(F)(F)F)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine?
The InChIKey is GYKCPPZSCWHAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br2F3N3/c1-3-9-11(14)10(20(4-2)18-9)7-19(6-5-13)8-12(15,16)17/h3-8H2,1-2H3.
What are the key properties of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine?
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine has a molecular weight of 421.10 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107488607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).