4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole

C10H11BrF6N2O — CID 102722645

IUPAC4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole
SMILESCCc1nn(C)c(COC(C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C10H11BrF6N2O/c1-3-5-7(11)6(19(2)18-5)4-20-8(9(12,13)14)10(15,16)17/h8H,3-4H2,1-2H3
InChIKeyATGXRKONBWARAK-UHFFFAOYSA-N
MW369.10 g/mol
LogP3.75
Rot. Bonds4

About 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole

4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole (PubChem CID 102722645) has the molecular formula C10H11BrF6N2O and a molecular weight of 369.10 g/mol. Its IUPAC name is 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole
PubChem CID102722645
Molecular FormulaC10H11BrF6N2O
Molecular Weight369.10 g/mol
Exact Mass368.00
IUPAC Name4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole
SMILESCCc1nn(C)c(COC(C(F)(F)F)C(F)(F)F)c1Br
InChIInChI=1S/C10H11BrF6N2O/c1-3-5-7(11)6(19(2)18-5)4-20-8(9(12,13)14)10(15,16)17/h8H,3-4H2,1-2H3
InChIKeyATGXRKONBWARAK-UHFFFAOYSA-N
XLogP3.75
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.10
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole?
The IUPAC name of 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole (CID 102722645) is 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole is CCc1nn(C)c(COC(C(F)(F)F)C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole?
The InChIKey is ATGXRKONBWARAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF6N2O/c1-3-5-7(11)6(19(2)18-5)4-20-8(9(12,13)14)10(15,16)17/h8H,3-4H2,1-2H3.
What are the key properties of 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole?
4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole has a molecular weight of 369.10 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-1-methylpyrazole is sourced from PubChem (CID 102722645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).