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

C10H12F3NO3 — CID 93034388

IUPAC(1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)5-14-8(15)6-3-1-2-4-7(6)9(16)17/h1-2,6-7H,3-5H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
InChIKeyMHEHUKOVRHAGDC-RQJHMYQMSA-N
MW251.20 g/mol
LogP1.33
Rot. Bonds3

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

(1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 93034388) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is (1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID93034388
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name(1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)5-14-8(15)6-3-1-2-4-7(6)9(16)17/h1-2,6-7H,3-5H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
InChIKeyMHEHUKOVRHAGDC-RQJHMYQMSA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.33
H-Bond Donors ≤ 52
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 (1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 93034388) is (1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MHEHUKOVRHAGDC-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H12F3NO3/c11-10(12,13)5-14-8(15)6-3-1-2-4-7(6)9(16)17/h1-2,6-7H,3-5H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1.
What are the key properties of (1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 93034388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).