[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone

C21H18F11NO — CID 134510856

IUPAC[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C21H18F11NO/c22-17(23)8-33(9-18(17,24)25)16(34)15-6-5-13-12-4-2-11(7-10(12)1-3-14(13)15)19(26,20(27,28)29)21(30,31)32/h2,4,7,13-15H,1,3,5-6,8-9H2/t13-,14+,15+/m0/s1
InChIKeyLSWSAQLTLRZLGX-RRFJBIMHSA-N
MW509.36 g/mol
LogP6.14
Rot. Bonds2

About [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone

[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone (PubChem CID 134510856) has the molecular formula C21H18F11NO and a molecular weight of 509.36 g/mol. Its IUPAC name is [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
PubChem CID134510856
Molecular FormulaC21H18F11NO
Molecular Weight509.36 g/mol
Exact Mass509.12
IUPAC Name[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
SMILESO=C([C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C21H18F11NO/c22-17(23)8-33(9-18(17,24)25)16(34)15-6-5-13-12-4-2-11(7-10(12)1-3-14(13)15)19(26,20(27,28)29)21(30,31)32/h2,4,7,13-15H,1,3,5-6,8-9H2/t13-,14+,15+/m0/s1
InChIKeyLSWSAQLTLRZLGX-RRFJBIMHSA-N
XLogP6.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
The IUPAC name of [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone (CID 134510856) is [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone is O=C([C@@H]1CC[C@H]2c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
The InChIKey is LSWSAQLTLRZLGX-RRFJBIMHSA-N. The full InChI is InChI=1S/C21H18F11NO/c22-17(23)8-33(9-18(17,24)25)16(34)15-6-5-13-12-4-2-11(7-10(12)1-3-14(13)15)19(26,20(27,28)29)21(30,31)32/h2,4,7,13-15H,1,3,5-6,8-9H2/t13-,14+,15+/m0/s1.
What are the key properties of [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone?
[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone has a molecular weight of 509.36 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 134510856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).