3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H14F3NO3 — CID 60890790

IUPAC3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H14F3NO3/c1-16(5-12(13,14)15)10(17)8-6-2-3-7(4-6)9(8)11(18)19/h2-3,6-9H,4-5H2,1H3,(H,18,19)
InChIKeyKRUVSJDVCLKHIG-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.53
Rot. Bonds3

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

3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 60890790) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID60890790
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H14F3NO3/c1-16(5-12(13,14)15)10(17)8-6-2-3-7(4-6)9(8)11(18)19/h2-3,6-9H,4-5H2,1H3,(H,18,19)
InChIKeyKRUVSJDVCLKHIG-UHFFFAOYSA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.53
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 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 60890790) is 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CN(CC(F)(F)F)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KRUVSJDVCLKHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-16(5-12(13,14)15)10(17)8-6-2-3-7(4-6)9(8)11(18)19/h2-3,6-9H,4-5H2,1H3,(H,18,19).
What are the key properties of 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 60890790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).