2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone

C10H13F3O3S — CID 102572092

IUPAC2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone
SMILESCC1=CC[C@@H](C(=O)C(F)(F)F)[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C10H13F3O3S/c1-6-3-4-7(9(14)10(11,12)13)8(5-6)17(2,15)16/h3,7-8H,4-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyHDRQVBWCAQZLQJ-HTQZYQBOSA-N
MW270.27 g/mol
LogP1.89
Rot. Bonds2

About 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone

2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone (PubChem CID 102572092) has the molecular formula C10H13F3O3S and a molecular weight of 270.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone
PubChem CID102572092
Molecular FormulaC10H13F3O3S
Molecular Weight270.27 g/mol
Exact Mass270.05
IUPAC Name2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone
SMILESCC1=CC[C@@H](C(=O)C(F)(F)F)[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C10H13F3O3S/c1-6-3-4-7(9(14)10(11,12)13)8(5-6)17(2,15)16/h3,7-8H,4-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyHDRQVBWCAQZLQJ-HTQZYQBOSA-N
XLogP1.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone (CID 102572092) is 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone is CC1=CC[C@@H](C(=O)C(F)(F)F)[C@H](S(C)(=O)=O)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone?
The InChIKey is HDRQVBWCAQZLQJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H13F3O3S/c1-6-3-4-7(9(14)10(11,12)13)8(5-6)17(2,15)16/h3,7-8H,4-5H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone?
2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone has a molecular weight of 270.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1S,6R)-4-methyl-6-methylsulfonylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 102572092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).