3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol

C15H16F4OS — CID 171963724

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc(C(F)(F)F)cc2F)CC2CCCC(C1)S2
InChIInChI=1S/C15H16F4OS/c16-13-6-9(15(17,18)19)4-5-12(13)14(20)7-10-2-1-3-11(8-14)21-10/h4-6,10-11,20H,1-3,7-8H2
InChIKeyITUQJAJLBYOUBN-UHFFFAOYSA-N
MW320.35 g/mol
LogP4.48
Rot. Bonds1

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol

3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963724) has the molecular formula C15H16F4OS and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171963724
Molecular FormulaC15H16F4OS
Molecular Weight320.35 g/mol
Exact Mass320.09
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc(C(F)(F)F)cc2F)CC2CCCC(C1)S2
InChIInChI=1S/C15H16F4OS/c16-13-6-9(15(17,18)19)4-5-12(13)14(20)7-10-2-1-3-11(8-14)21-10/h4-6,10-11,20H,1-3,7-8H2
InChIKeyITUQJAJLBYOUBN-UHFFFAOYSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.48
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
3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171963814
4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960782
3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171957266
3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171961451
3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171954650
1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclobutan-1-amine
CID 117337426
9-methyl-3-[2-methyl-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171963965
8-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171963930
3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958953
3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958442
3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963963

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171963724) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol is OC1(c2ccc(C(F)(F)F)cc2F)CC2CCCC(C1)S2.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is ITUQJAJLBYOUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4OS/c16-13-6-9(15(17,18)19)4-5-12(13)14(20)7-10-2-1-3-11(8-14)21-10/h4-6,10-11,20H,1-3,7-8H2.
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 320.35 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).