2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]

C22H27F3O2 — CID 22045557

IUPAC2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]
SMILESFc1cc(C2CCC3C(CCC4CC5(CCC43)OCCO5)C2)cc(F)c1F
InChIInChI=1S/C22H27F3O2/c23-19-10-16(11-20(24)21(19)25)13-3-4-17-14(9-13)1-2-15-12-22(6-5-18(15)17)26-7-8-27-22/h10-11,13-15,17-18H,1-9,12H2
InChIKeyJTQMFUFZFNYPKU-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.56
Rot. Bonds1

About 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]

2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] (PubChem CID 22045557) has the molecular formula C22H27F3O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene].

Molecular Properties

Compound Name2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]
PubChem CID22045557
Molecular FormulaC22H27F3O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]
SMILESFc1cc(C2CCC3C(CCC4CC5(CCC43)OCCO5)C2)cc(F)c1F
InChIInChI=1S/C22H27F3O2/c23-19-10-16(11-20(24)21(19)25)13-3-4-17-14(9-13)1-2-15-12-22(6-5-18(15)17)26-7-8-27-22/h10-11,13-15,17-18H,1-9,12H2
InChIKeyJTQMFUFZFNYPKU-UHFFFAOYSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]?
The IUPAC name of 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] (CID 22045557) is 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene].
What is the SMILES notation for 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]?
The canonical SMILES for 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] is Fc1cc(C2CCC3C(CCC4CC5(CCC43)OCCO5)C2)cc(F)c1F.
What is the InChIKey of 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]?
The InChIKey is JTQMFUFZFNYPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O2/c23-19-10-16(11-20(24)21(19)25)13-3-4-17-14(9-13)1-2-15-12-22(6-5-18(15)17)26-7-8-27-22/h10-11,13-15,17-18H,1-9,12H2.
What are the key properties of 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene]?
2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] has a molecular weight of 380.45 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(3,4,5-trifluorophenyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,4b,5,6,8,8a,9,10,10a-dodecahydro-1H-phenanthrene] is sourced from PubChem (CID 22045557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).