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

C11H12F4O2 — CID 122546116

IUPAC2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)C(F)F)[C@H]1CC2C=CC1C2
InChIInChI=1S/C11H12F4O2/c12-10(13)11(14,15)5-17-9(16)8-4-6-1-2-7(8)3-6/h1-2,6-8,10H,3-5H2/t6?,7?,8-/m0/s1
InChIKeyNTLYZSNVRFCLDN-RRQHEKLDSA-N
MW252.21 g/mol
LogP2.64
Rot. Bonds4

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

2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 122546116) has the molecular formula C11H12F4O2 and a molecular weight of 252.21 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID122546116
Molecular FormulaC11H12F4O2
Molecular Weight252.21 g/mol
Exact Mass252.08
IUPAC Name2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)C(F)F)[C@H]1CC2C=CC1C2
InChIInChI=1S/C11H12F4O2/c12-10(13)11(14,15)5-17-9(16)8-4-6-1-2-7(8)3-6/h1-2,6-8,10H,3-5H2/t6?,7?,8-/m0/s1
InChIKeyNTLYZSNVRFCLDN-RRQHEKLDSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 122546116) is 2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC(F)(F)C(F)F)[C@H]1CC2C=CC1C2.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NTLYZSNVRFCLDN-RRQHEKLDSA-N. The full InChI is InChI=1S/C11H12F4O2/c12-10(13)11(14,15)5-17-9(16)8-4-6-1-2-7(8)3-6/h1-2,6-8,10H,3-5H2/t6?,7?,8-/m0/s1.
What are the key properties of 2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 252.21 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl (2S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 122546116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).