[(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate

C9H11F3O3 — CID 10656741

IUPAC[(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESCO[C@H]1C=C[C@H](OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3O3/c1-14-6-2-4-7(5-3-6)15-8(13)9(10,11)12/h2,4,6-7H,3,5H2,1H3/t6-,7-/m0/s1
InChIKeyDLPBMJVJCNHDMQ-BQBZGAKWSA-N
MW224.18 g/mol
LogP1.83
Rot. Bonds2

About [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate

[(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (PubChem CID 10656741) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
PubChem CID10656741
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name[(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
SMILESCO[C@H]1C=C[C@H](OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3O3/c1-14-6-2-4-7(5-3-6)15-8(13)9(10,11)12/h2,4,6-7H,3,5H2,1H3/t6-,7-/m0/s1
InChIKeyDLPBMJVJCNHDMQ-BQBZGAKWSA-N
XLogP1.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.83
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 [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate (CID 10656741) is [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is CO[C@H]1C=C[C@H](OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is DLPBMJVJCNHDMQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-14-6-2-4-7(5-3-6)15-8(13)9(10,11)12/h2,4,6-7H,3,5H2,1H3/t6-,7-/m0/s1.
What are the key properties of [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate?
[(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 224.18 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-methoxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10656741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).