3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H14F3NO3 — CID 55175137

IUPAC3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCC(F)(F)F
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)3-4-16-10(17)8-6-1-2-7(5-6)9(8)11(18)19/h1-2,6-9H,3-5H2,(H,16,17)(H,18,19)
InChIKeyPIKBJAFLGZKTJW-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.58
Rot. Bonds4

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

3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 55175137) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID55175137
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCC(F)(F)F
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)3-4-16-10(17)8-6-1-2-7(5-6)9(8)11(18)19/h1-2,6-9H,3-5H2,(H,16,17)(H,18,19)
InChIKeyPIKBJAFLGZKTJW-UHFFFAOYSA-N
XLogP1.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.58
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-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 55175137) is 3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PIKBJAFLGZKTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c13-12(14,15)3-4-16-10(17)8-6-1-2-7(5-6)9(8)11(18)19/h1-2,6-9H,3-5H2,(H,16,17)(H,18,19).
What are the key properties of 3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 55175137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).