3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol

C17H21F3OS — CID 171957266

IUPAC3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(CCc2cccc(C(F)(F)F)c2)CC2CCCC(C1)S2
InChIInChI=1S/C17H21F3OS/c18-17(19,20)13-4-1-3-12(9-13)7-8-16(21)10-14-5-2-6-15(11-16)22-14/h1,3-4,9,14-15,21H,2,5-8,10-11H2
InChIKeyHRGNYWXHDLTXRF-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.82
Rot. Bonds3

About 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol

3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171957266) has the molecular formula C17H21F3OS and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171957266
Molecular FormulaC17H21F3OS
Molecular Weight330.41 g/mol
Exact Mass330.13
IUPAC Name3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(CCc2cccc(C(F)(F)F)c2)CC2CCCC(C1)S2
InChIInChI=1S/C17H21F3OS/c18-17(19,20)13-4-1-3-12(9-13)7-8-16(21)10-14-5-2-6-15(11-16)22-14/h1,3-4,9,14-15,21H,2,5-8,10-11H2
InChIKeyHRGNYWXHDLTXRF-UHFFFAOYSA-N
XLogP4.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955702
tert-butyl 3-hydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957252
3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171963724
3-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol
CID 106874015
3-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclopentan-1-ol
CID 65154101
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
1-[[1-(chloromethyl)cyclopentyl]methyl]-3-(trifluoromethyl)benzene
CID 66034453
2-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol
CID 65149544
2-amino-2-methyl-1-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
CID 95545428
9-methyl-3-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171955706
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
4-cyclobutyl-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 138739814

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171957266) is 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol is OC1(CCc2cccc(C(F)(F)F)c2)CC2CCCC(C1)S2.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is HRGNYWXHDLTXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3OS/c18-17(19,20)13-4-1-3-12(9-13)7-8-16(21)10-14-5-2-6-15(11-16)22-14/h1,3-4,9,14-15,21H,2,5-8,10-11H2.
What are the key properties of 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 330.41 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171957266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).