6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid

C11H12F6N2O2 — CID 150783265

IUPAC6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
SMILESCC(CC(C(=O)O)n1ccc(C(F)(F)F)n1)CC(F)(F)F
InChIInChI=1S/C11H12F6N2O2/c1-6(5-10(12,13)14)4-7(9(20)21)19-3-2-8(18-19)11(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,20,21)
InChIKeyKCIDHDWTBFPIOI-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.51
Rot. Bonds5

About 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid

6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid (PubChem CID 150783265) has the molecular formula C11H12F6N2O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
PubChem CID150783265
Molecular FormulaC11H12F6N2O2
Molecular Weight318.22 g/mol
Exact Mass318.08
IUPAC Name6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid
SMILESCC(CC(C(=O)O)n1ccc(C(F)(F)F)n1)CC(F)(F)F
InChIInChI=1S/C11H12F6N2O2/c1-6(5-10(12,13)14)4-7(9(20)21)19-3-2-8(18-19)11(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,20,21)
InChIKeyKCIDHDWTBFPIOI-UHFFFAOYSA-N
XLogP3.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?
The IUPAC name of 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid (CID 150783265) is 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid.
What is the SMILES notation for 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?
The canonical SMILES for 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid is CC(CC(C(=O)O)n1ccc(C(F)(F)F)n1)CC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?
The InChIKey is KCIDHDWTBFPIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N2O2/c1-6(5-10(12,13)14)4-7(9(20)21)19-3-2-8(18-19)11(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,20,21).
What are the key properties of 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid?
6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid has a molecular weight of 318.22 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoic acid is sourced from PubChem (CID 150783265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).