2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol

C20H20F3NO — CID 170597752

IUPAC2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol
SMILESOCCN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C20H20F3NO/c21-20(22,23)16-4-1-13(2-5-16)14-3-6-17-15-7-8-24(9-10-25)19(12-15)18(17)11-14/h1-6,11,15,19,25H,7-10,12H2
InChIKeyCFONTNQODDPETI-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.60
Rot. Bonds3

About 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol

2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol (PubChem CID 170597752) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol.

Molecular Properties

Compound Name2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol
PubChem CID170597752
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol
SMILESOCCN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C20H20F3NO/c21-20(22,23)16-4-1-13(2-5-16)14-3-6-17-15-7-8-24(9-10-25)19(12-15)18(17)11-14/h1-6,11,15,19,25H,7-10,12H2
InChIKeyCFONTNQODDPETI-UHFFFAOYSA-N
XLogP4.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol with MolForge

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Related Compounds

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2-{4-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-piperazin-1-yl}-ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol?
The IUPAC name of 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol (CID 170597752) is 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol.
What is the SMILES notation for 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol?
The canonical SMILES for 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol is OCCN1CCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol?
The InChIKey is CFONTNQODDPETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO/c21-20(22,23)16-4-1-13(2-5-16)14-3-6-17-15-7-8-24(9-10-25)19(12-15)18(17)11-14/h1-6,11,15,19,25H,7-10,12H2.
What are the key properties of 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol?
2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol has a molecular weight of 347.38 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]ethanol is sourced from PubChem (CID 170597752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).