(3R)-5-methyl-3-(trifluoromethoxy)cyclohexene

C8H11F3O — CID 162593051

IUPAC(3R)-5-methyl-3-(trifluoromethoxy)cyclohexene
SMILESCC1CC=C[C@H](OC(F)(F)F)C1
InChIInChI=1S/C8H11F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2,4,6-7H,3,5H2,1H3/t6?,7-/m0/s1
InChIKeyKFWJLXWAQHGPRG-MLWJPKLSSA-N
MW180.17 g/mol
LogP2.88
Rot. Bonds1

About (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene

(3R)-5-methyl-3-(trifluoromethoxy)cyclohexene (PubChem CID 162593051) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene.

Molecular Properties

Compound Name(3R)-5-methyl-3-(trifluoromethoxy)cyclohexene
PubChem CID162593051
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(3R)-5-methyl-3-(trifluoromethoxy)cyclohexene
SMILESCC1CC=C[C@H](OC(F)(F)F)C1
InChIInChI=1S/C8H11F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2,4,6-7H,3,5H2,1H3/t6?,7-/m0/s1
InChIKeyKFWJLXWAQHGPRG-MLWJPKLSSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene?
The IUPAC name of (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene (CID 162593051) is (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene.
What is the SMILES notation for (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene?
The canonical SMILES for (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene is CC1CC=C[C@H](OC(F)(F)F)C1.
What is the InChIKey of (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene?
The InChIKey is KFWJLXWAQHGPRG-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H11F3O/c1-6-3-2-4-7(5-6)12-8(9,10)11/h2,4,6-7H,3,5H2,1H3/t6?,7-/m0/s1.
What are the key properties of (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene?
(3R)-5-methyl-3-(trifluoromethoxy)cyclohexene has a molecular weight of 180.17 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-methyl-3-(trifluoromethoxy)cyclohexene is sourced from PubChem (CID 162593051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).