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

C11H17Br2F2N3 — CID 107487424

IUPACN-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
SMILESCCc1nn(C)c(CN(CCBr)CC(F)F)c1Br
InChIInChI=1S/C11H17Br2F2N3/c1-3-8-11(13)9(17(2)16-8)6-18(5-4-12)7-10(14)15/h10H,3-7H2,1-2H3
InChIKeyJGAUUMFPJHCFNN-UHFFFAOYSA-N
MW389.08 g/mol
LogP3.21
Rot. Bonds7

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

N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine (PubChem CID 107487424) has the molecular formula C11H17Br2F2N3 and a molecular weight of 389.08 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
PubChem CID107487424
Molecular FormulaC11H17Br2F2N3
Molecular Weight389.08 g/mol
Exact Mass386.98
IUPAC NameN-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine
SMILESCCc1nn(C)c(CN(CCBr)CC(F)F)c1Br
InChIInChI=1S/C11H17Br2F2N3/c1-3-8-11(13)9(17(2)16-8)6-18(5-4-12)7-10(14)15/h10H,3-7H2,1-2H3
InChIKeyJGAUUMFPJHCFNN-UHFFFAOYSA-N
XLogP3.21
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.08
LogP ≤ 53.21
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-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine (CID 107487424) is N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine is CCc1nn(C)c(CN(CCBr)CC(F)F)c1Br.
What is the InChIKey of N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is JGAUUMFPJHCFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2F2N3/c1-3-8-11(13)9(17(2)16-8)6-18(5-4-12)7-10(14)15/h10H,3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine?
N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 389.08 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 107487424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).