4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one

C11H13F3N2O — CID 142904226

IUPAC4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one
SMILESO=C1CCC(n2ccc(CC(F)(F)F)n2)CC1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)7-8-5-6-16(15-8)9-1-3-10(17)4-2-9/h5-6,9H,1-4,7H2
InChIKeyLNWUYCVENSJYFX-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.67
Rot. Bonds2

About 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one

4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one (PubChem CID 142904226) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one
PubChem CID142904226
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one
SMILESO=C1CCC(n2ccc(CC(F)(F)F)n2)CC1
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)7-8-5-6-16(15-8)9-1-3-10(17)4-2-9/h5-6,9H,1-4,7H2
InChIKeyLNWUYCVENSJYFX-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one (CID 142904226) is 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one is O=C1CCC(n2ccc(CC(F)(F)F)n2)CC1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one?
The InChIKey is LNWUYCVENSJYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c12-11(13,14)7-8-5-6-16(15-8)9-1-3-10(17)4-2-9/h5-6,9H,1-4,7H2.
What are the key properties of 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one?
4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one has a molecular weight of 246.23 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]cyclohexan-1-one is sourced from PubChem (CID 142904226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).