6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H16F3NO3 — CID 113326807

IUPAC6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)6-3-7-16-10(17)8-4-1-2-5-9(8)11(18)19/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)
InChIKeyIWYQMZFUCAJTDQ-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.11
Rot. Bonds5

About 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 113326807) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID113326807
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)6-3-7-16-10(17)8-4-1-2-5-9(8)11(18)19/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)
InChIKeyIWYQMZFUCAJTDQ-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 113326807) is 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCCCC(F)(F)F.
What is the InChIKey of 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IWYQMZFUCAJTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c13-12(14,15)6-3-7-16-10(17)8-4-1-2-5-9(8)11(18)19/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19).
What are the key properties of 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,4-trifluorobutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 113326807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).