2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C12H14F3NO3 — CID 79795823

IUPAC2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)C1CC2C=CC1C2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-11(10(18)19,12(13,14)15)16-9(17)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyKJIBUMDNCSHXIF-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.72
Rot. Bonds3

About 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79795823) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79795823
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)C1CC2C=CC1C2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-11(10(18)19,12(13,14)15)16-9(17)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyKJIBUMDNCSHXIF-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.72
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 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79795823) is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)C1CC2C=CC1C2)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KJIBUMDNCSHXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-11(10(18)19,12(13,14)15)16-9(17)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 277.24 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79795823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).