3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H16F3NO3 — CID 104858982

IUPAC3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H16F3NO3/c1-6(5-13(14,15)16)17-11(18)9-7-2-3-8(4-7)10(9)12(19)20/h2-3,6-10H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyIEHQKEOQEPRTSU-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.97
Rot. Bonds4

About 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 104858982) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID104858982
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(CC(F)(F)F)NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H16F3NO3/c1-6(5-13(14,15)16)17-11(18)9-7-2-3-8(4-7)10(9)12(19)20/h2-3,6-10H,4-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyIEHQKEOQEPRTSU-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.97
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 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 104858982) is 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(CC(F)(F)F)NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is IEHQKEOQEPRTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-6(5-13(14,15)16)17-11(18)9-7-2-3-8(4-7)10(9)12(19)20/h2-3,6-10H,4-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 104858982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).