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

C12H19Br2F2N3 — CID 107487723

IUPACN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine
SMILESCCc1nn(CC)c(CN(CCBr)CC(F)F)c1Br
InChIInChI=1S/C12H19Br2F2N3/c1-3-9-12(14)10(19(4-2)17-9)7-18(6-5-13)8-11(15)16/h11H,3-8H2,1-2H3
InChIKeyXCAIXFFZUZYBMP-UHFFFAOYSA-N
MW403.11 g/mol
LogP3.69
Rot. Bonds8

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

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine (PubChem CID 107487723) has the molecular formula C12H19Br2F2N3 and a molecular weight of 403.11 g/mol. Its IUPAC name is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine
PubChem CID107487723
Molecular FormulaC12H19Br2F2N3
Molecular Weight403.11 g/mol
Exact Mass400.99
IUPAC NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine
SMILESCCc1nn(CC)c(CN(CCBr)CC(F)F)c1Br
InChIInChI=1S/C12H19Br2F2N3/c1-3-9-12(14)10(19(4-2)17-9)7-18(6-5-13)8-11(15)16/h11H,3-8H2,1-2H3
InChIKeyXCAIXFFZUZYBMP-UHFFFAOYSA-N
XLogP3.69
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.11
LogP ≤ 53.69
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-difluoroethanamine?
The IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine (CID 107487723) is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine.
What is the SMILES notation for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine?
The canonical SMILES for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine is CCc1nn(CC)c(CN(CCBr)CC(F)F)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine?
The InChIKey is XCAIXFFZUZYBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2F2N3/c1-3-9-12(14)10(19(4-2)17-9)7-18(6-5-13)8-11(15)16/h11H,3-8H2,1-2H3.
What are the key properties of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine?
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-N-(2-bromoethyl)-2,2-difluoroethanamine has a molecular weight of 403.11 g/mol, XLogP of 3.69, 8 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-difluoroethanamine is sourced from PubChem (CID 107487723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).