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

C11H10F7NO — CID 134979378

IUPAC(1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=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/C11H10F7NO/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,(H2,19,20)/t4-,5+,6+,7+/m1/s1
InChIKeyLEIFNNHHUHWFHD-BWBBJGPYSA-N
MW305.19 g/mol
LogP2.74
Rot. Bonds3

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

(1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 134979378) has the molecular formula C11H10F7NO and a molecular weight of 305.19 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID134979378
Molecular FormulaC11H10F7NO
Molecular Weight305.19 g/mol
Exact Mass305.07
IUPAC Name(1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=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/C11H10F7NO/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,(H2,19,20)/t4-,5+,6+,7+/m1/s1
InChIKeyLEIFNNHHUHWFHD-BWBBJGPYSA-N
XLogP2.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 134979378) is (1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=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,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is LEIFNNHHUHWFHD-BWBBJGPYSA-N. The full InChI is InChI=1S/C11H10F7NO/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,(H2,19,20)/t4-,5+,6+,7+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 305.19 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 134979378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).