(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H9F7O2 — CID 134979944

IUPAC(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H9F7O2/c12-9(13,10(14,15)11(16,17)18)7-5-2-1-4(3-5)6(7)8(19)20/h1-2,4-7H,3H2,(H,19,20)/t4-,5+,6-,7-/m1/s1
InChIKeyYSNMJCBIRJXGTR-XZBKPIIZSA-N
MW306.18 g/mol
LogP3.34
Rot. Bonds3

About (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 134979944) has the molecular formula C11H9F7O2 and a molecular weight of 306.18 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID134979944
Molecular FormulaC11H9F7O2
Molecular Weight306.18 g/mol
Exact Mass306.05
IUPAC Name(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C11H9F7O2/c12-9(13,10(14,15)11(16,17)18)7-5-2-1-4(3-5)6(7)8(19)20/h1-2,4-7H,3H2,(H,19,20)/t4-,5+,6-,7-/m1/s1
InChIKeyYSNMJCBIRJXGTR-XZBKPIIZSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Norbornene-2-carboxylic acid
CID 78949
2-Methylbicyclo[2.2.1]-5-heptene-2-carboxylic acid
CID 136650
CID 260719
CID 260719
rel-(1R,2S,4R)-Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 721733
(2r)-2-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10877312
3,3-Dimethylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 19102309
2-{Bicyclo[2.2.1]hept-5-en-2-yl}acetic acid
CID 21584946
(1S,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylacetic acid
CID 28063363
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
Ctk0H1103
CID 11862673
2-(Trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylicacid
CID 14806086
Pentadecafluorooctyl-5-norbornene-2-carboxylate
CID 92002166

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 134979944) is (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YSNMJCBIRJXGTR-XZBKPIIZSA-N. The full InChI is InChI=1S/C11H9F7O2/c12-9(13,10(14,15)11(16,17)18)7-5-2-1-4(3-5)6(7)8(19)20/h1-2,4-7H,3H2,(H,19,20)/t4-,5+,6-,7-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 306.18 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 134979944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).