(3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline

C22H20F5N — CID 167440974

IUPAC(3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline
SMILESC[C@]12CCC[C@@]1(CC(F)(F)C(F)(F)F)N=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C22H20F5N/c1-19-12-7-13-20(19,14-21(23,24)22(25,26)27)28-18(15-8-3-2-4-9-15)16-10-5-6-11-17(16)19/h2-6,8-11H,7,12-14H2,1H3/t19-,20+/m1/s1
InChIKeyKXKITRRBMBKHBI-UXHICEINSA-N
MW393.40 g/mol
LogP6.31
Rot. Bonds3

About (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline

(3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline (PubChem CID 167440974) has the molecular formula C22H20F5N and a molecular weight of 393.40 g/mol. Its IUPAC name is (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline.

Molecular Properties

Compound Name(3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline
PubChem CID167440974
Molecular FormulaC22H20F5N
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Name(3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline
SMILESC[C@]12CCC[C@@]1(CC(F)(F)C(F)(F)F)N=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C22H20F5N/c1-19-12-7-13-20(19,14-21(23,24)22(25,26)27)28-18(15-8-3-2-4-9-15)16-10-5-6-11-17(16)19/h2-6,8-11H,7,12-14H2,1H3/t19-,20+/m1/s1
InChIKeyKXKITRRBMBKHBI-UXHICEINSA-N
XLogP6.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 56.31
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 (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline?
The IUPAC name of (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline (CID 167440974) is (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline.
What is the SMILES notation for (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline?
The canonical SMILES for (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline is C[C@]12CCC[C@@]1(CC(F)(F)C(F)(F)F)N=C(c1ccccc1)c1ccccc12.
What is the InChIKey of (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline?
The InChIKey is KXKITRRBMBKHBI-UXHICEINSA-N. The full InChI is InChI=1S/C22H20F5N/c1-19-12-7-13-20(19,14-21(23,24)22(25,26)27)28-18(15-8-3-2-4-9-15)16-10-5-6-11-17(16)19/h2-6,8-11H,7,12-14H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline?
(3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline has a molecular weight of 393.40 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-9b-methyl-3a-(2,2,3,3,3-pentafluoropropyl)-5-phenyl-2,3-dihydro-1H-cyclopenta[c]isoquinoline is sourced from PubChem (CID 167440974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).