2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate

C10H13F3O2 — CID 71664763

IUPAC2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CC[C@H](C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c1-7-2-4-8(5-3-7)9(14)15-6-10(11,12)13/h2,8H,3-6H2,1H3/t8-/m0/s1
InChIKeyCOBZCLJLIDCNBV-QMMMGPOBSA-N
MW222.21 g/mol
LogP2.84
Rot. Bonds2

About 2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate

2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 71664763) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID71664763
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CC[C@H](C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c1-7-2-4-8(5-3-7)9(14)15-6-10(11,12)13/h2,8H,3-6H2,1H3/t8-/m0/s1
InChIKeyCOBZCLJLIDCNBV-QMMMGPOBSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate (CID 71664763) is 2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate is CC1=CC[C@H](C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is COBZCLJLIDCNBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-7-2-4-8(5-3-7)9(14)15-6-10(11,12)13/h2,8H,3-6H2,1H3/t8-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate?
2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 222.21 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1R)-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 71664763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).