(1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C10H11F3O4 — CID 139247856

IUPAC(1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)OCC(F)(F)F
InChIInChI=1S/C10H11F3O4/c11-10(12,13)5-17-9(16)7-4-2-1-3-6(7)8(14)15/h1-2,6-7H,3-5H2,(H,14,15)/t6-,7+/m0/s1
InChIKeyUBACNJQFAKZOIG-NKWVEPMBSA-N
MW252.19 g/mol
LogP1.76
Rot. Bonds3

About (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 139247856) has the molecular formula C10H11F3O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID139247856
Molecular FormulaC10H11F3O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Name(1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)OCC(F)(F)F
InChIInChI=1S/C10H11F3O4/c11-10(12,13)5-17-9(16)7-4-2-1-3-6(7)8(14)15/h1-2,6-7H,3-5H2,(H,14,15)/t6-,7+/m0/s1
InChIKeyUBACNJQFAKZOIG-NKWVEPMBSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
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 (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 139247856) is (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)OCC(F)(F)F.
What is the InChIKey of (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UBACNJQFAKZOIG-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H11F3O4/c11-10(12,13)5-17-9(16)7-4-2-1-3-6(7)8(14)15/h1-2,6-7H,3-5H2,(H,14,15)/t6-,7+/m0/s1.
What are the key properties of (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(2,2,2-trifluoroethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 139247856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).