2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone

C14H20F2N2O — CID 114225673

IUPAC2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1cc(C(=O)CC2CCCC(F)(F)C2)n(C)n1
InChIInChI=1S/C14H20F2N2O/c1-3-11-8-12(18(2)17-11)13(19)7-10-5-4-6-14(15,16)9-10/h8,10H,3-7,9H2,1-2H3
InChIKeyBSSTUSGNQNZREL-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.38
Rot. Bonds4

About 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone

2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 114225673) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID114225673
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1cc(C(=O)CC2CCCC(F)(F)C2)n(C)n1
InChIInChI=1S/C14H20F2N2O/c1-3-11-8-12(18(2)17-11)13(19)7-10-5-4-6-14(15,16)9-10/h8,10H,3-7,9H2,1-2H3
InChIKeyBSSTUSGNQNZREL-UHFFFAOYSA-N
XLogP3.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 114225673) is 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1cc(C(=O)CC2CCCC(F)(F)C2)n(C)n1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is BSSTUSGNQNZREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c1-3-11-8-12(18(2)17-11)13(19)7-10-5-4-6-14(15,16)9-10/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 270.32 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 114225673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).