2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H17F4NO3 — CID 3879820

IUPAC2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(NC1CC1)C1C2C=CC(C2)C1C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C15H17F4NO3/c16-14(17)15(18,19)6-23-13(22)11-8-2-1-7(5-8)10(11)12(21)20-9-3-4-9/h1-2,7-11,14H,3-6H2,(H,20,21)
InChIKeyWAJZFZPLYQUQGW-UHFFFAOYSA-N
MW335.30 g/mol
LogP2.15
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 3879820) has the molecular formula C15H17F4NO3 and a molecular weight of 335.30 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID3879820
Molecular FormulaC15H17F4NO3
Molecular Weight335.30 g/mol
Exact Mass335.11
IUPAC Name2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(NC1CC1)C1C2C=CC(C2)C1C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C15H17F4NO3/c16-14(17)15(18,19)6-23-13(22)11-8-2-1-7(5-8)10(11)12(21)20-9-3-4-9/h1-2,7-11,14H,3-6H2,(H,20,21)
InChIKeyWAJZFZPLYQUQGW-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 3879820) is 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(NC1CC1)C1C2C=CC(C2)C1C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WAJZFZPLYQUQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO3/c16-14(17)15(18,19)6-23-13(22)11-8-2-1-7(5-8)10(11)12(21)20-9-3-4-9/h1-2,7-11,14H,3-6H2,(H,20,21).
What are the key properties of 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 335.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 3-(cyclopropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 3879820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).