3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol

C22H24F3NO — CID 123841550

IUPAC3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol
SMILESOCCCN1CCCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C22H24F3NO/c23-22(24,25)18-7-4-15(5-8-18)16-6-9-19-17-3-1-10-26(11-2-12-27)21(14-17)20(19)13-16/h4-9,13,17,21,27H,1-3,10-12,14H2
InChIKeyONAFBVDWEXCSIP-UHFFFAOYSA-N
MW375.43 g/mol
LogP5.38
Rot. Bonds4

About 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol

3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol (PubChem CID 123841550) has the molecular formula C22H24F3NO and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol
PubChem CID123841550
Molecular FormulaC22H24F3NO
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol
SMILESOCCCN1CCCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C22H24F3NO/c23-22(24,25)18-7-4-15(5-8-18)16-6-9-19-17-3-1-10-26(11-2-12-27)21(14-17)20(19)13-16/h4-9,13,17,21,27H,1-3,10-12,14H2
InChIKeyONAFBVDWEXCSIP-UHFFFAOYSA-N
XLogP5.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tefludazine
CID 71240
2-{4-[3-(4-Fluoro-phenyl)-6-trifluoromethyl-indan-1-yl]-piperazin-1-yl}-ethanol
CID 4913274
2-[4-[(1S,3R)-3-(4-fluorophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
CID 6917689
3-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propan-1-ol
CID 13154770
9-Methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825872
(1R,8R)-9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 162370613
US20250387403, Example Table1.30
CID 123821136
2-[4-[(1R,3S)-3-phenyl-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
CID 13154811
US20250387403, Example Table1.62
CID 144777803
US20250387403, Example Table1.60
CID 170403222
US20250387403, Example Table1.34
CID 170597737
US20250387403, Example Table1.50
CID 170597744

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol?
The IUPAC name of 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol (CID 123841550) is 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol.
What is the SMILES notation for 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol?
The canonical SMILES for 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol is OCCCN1CCCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol?
The InChIKey is ONAFBVDWEXCSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO/c23-22(24,25)18-7-4-15(5-8-18)16-6-9-19-17-3-1-10-26(11-2-12-27)21(14-17)20(19)13-16/h4-9,13,17,21,27H,1-3,10-12,14H2.
What are the key properties of 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol?
3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol has a molecular weight of 375.43 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-trien-9-yl]propan-1-ol is sourced from PubChem (CID 123841550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).