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

C11H13F4NO3 — CID 106290335

IUPAC(1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C11H13F4NO3/c12-10(13)11(14,15)5-16-8(17)6-3-1-2-4-7(6)9(18)19/h1-2,6-7,10H,3-5H2,(H,16,17)(H,18,19)/t6-,7+/m1/s1
InChIKeyJKQGUJDKMUPZSL-RQJHMYQMSA-N
MW283.22 g/mol
LogP1.67
Rot. Bonds5

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

(1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 106290335) has the molecular formula C11H13F4NO3 and a molecular weight of 283.22 g/mol. Its IUPAC name is (1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID106290335
Molecular FormulaC11H13F4NO3
Molecular Weight283.22 g/mol
Exact Mass283.08
IUPAC Name(1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C11H13F4NO3/c12-10(13)11(14,15)5-16-8(17)6-3-1-2-4-7(6)9(18)19/h1-2,6-7,10H,3-5H2,(H,16,17)(H,18,19)/t6-,7+/m1/s1
InChIKeyJKQGUJDKMUPZSL-RQJHMYQMSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 106290335) is (1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC(F)(F)C(F)F.
What is the InChIKey of (1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JKQGUJDKMUPZSL-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H13F4NO3/c12-10(13)11(14,15)5-16-8(17)6-3-1-2-4-7(6)9(18)19/h1-2,6-7,10H,3-5H2,(H,16,17)(H,18,19)/t6-,7+/m1/s1.
What are the key properties of (1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 283.22 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(2,2,3,3-tetrafluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 106290335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).