1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol

C22H23F3O — CID 67265229

IUPAC1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol
SMILESCC(O)C1CCCC2CCc3cc(-c4cc(F)c(F)c(F)c4)ccc3C21
InChIInChI=1S/C22H23F3O/c1-12(26)17-4-2-3-13-5-6-15-9-14(7-8-18(15)21(13)17)16-10-19(23)22(25)20(24)11-16/h7-13,17,21,26H,2-6H2,1H3
InChIKeyFJDYCVVGISBYOF-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.60
Rot. Bonds2

About 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol

1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol (PubChem CID 67265229) has the molecular formula C22H23F3O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol.

Molecular Properties

Compound Name1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol
PubChem CID67265229
Molecular FormulaC22H23F3O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol
SMILESCC(O)C1CCCC2CCc3cc(-c4cc(F)c(F)c(F)c4)ccc3C21
InChIInChI=1S/C22H23F3O/c1-12(26)17-4-2-3-13-5-6-15-9-14(7-8-18(15)21(13)17)16-10-19(23)22(25)20(24)11-16/h7-13,17,21,26H,2-6H2,1H3
InChIKeyFJDYCVVGISBYOF-UHFFFAOYSA-N
XLogP5.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol?
The IUPAC name of 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol (CID 67265229) is 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol.
What is the SMILES notation for 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol?
The canonical SMILES for 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol is CC(O)C1CCCC2CCc3cc(-c4cc(F)c(F)c(F)c4)ccc3C21.
What is the InChIKey of 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol?
The InChIKey is FJDYCVVGISBYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O/c1-12(26)17-4-2-3-13-5-6-15-9-14(7-8-18(15)21(13)17)16-10-19(23)22(25)20(24)11-16/h7-13,17,21,26H,2-6H2,1H3.
What are the key properties of 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol?
1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol has a molecular weight of 360.42 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol is sourced from PubChem (CID 67265229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).