1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H16F3NO2 — CID 114620436

IUPAC1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2C=CCCC2)C1
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)11(10(17)18)6-7-16(8-11)9-4-2-1-3-5-9/h2,4,9H,1,3,5-8H2,(H,17,18)
InChIKeyBQVAQCVKASOAKM-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.43
Rot. Bonds2

About 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 114620436) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID114620436
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(C2C=CCCC2)C1
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)11(10(17)18)6-7-16(8-11)9-4-2-1-3-5-9/h2,4,9H,1,3,5-8H2,(H,17,18)
InChIKeyBQVAQCVKASOAKM-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
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 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 114620436) is 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(C2C=CCCC2)C1.
What is the InChIKey of 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BQVAQCVKASOAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c13-12(14,15)11(10(17)18)6-7-16(8-11)9-4-2-1-3-5-9/h2,4,9H,1,3,5-8H2,(H,17,18).
What are the key properties of 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 263.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114620436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).