6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H16F3NO4 — CID 60951681

IUPAC6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)7-16(5-6-17)10(18)8-3-1-2-4-9(8)11(19)20/h1-2,8-9,17H,3-7H2,(H,19,20)
InChIKeyIHHIHNBIDLPTHH-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.04
Rot. Bonds5

About 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60951681) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60951681
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)7-16(5-6-17)10(18)8-3-1-2-4-9(8)11(19)20/h1-2,8-9,17H,3-7H2,(H,19,20)
InChIKeyIHHIHNBIDLPTHH-UHFFFAOYSA-N
XLogP1.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
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 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60951681) is 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IHHIHNBIDLPTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c13-12(14,15)7-16(5-6-17)10(18)8-3-1-2-4-9(8)11(19)20/h1-2,8-9,17H,3-7H2,(H,19,20).
What are the key properties of 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60951681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).