3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol

C14H14F4OS — CID 171963814

IUPAC3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cc(F)ccc2C(F)(F)F)CC2CCC(C1)S2
InChIInChI=1S/C14H14F4OS/c15-8-1-4-11(14(16,17)18)12(5-8)13(19)6-9-2-3-10(7-13)20-9/h1,4-5,9-10,19H,2-3,6-7H2
InChIKeyKLSMAJWOIDABOX-UHFFFAOYSA-N
MW306.32 g/mol
LogP4.09
Rot. Bonds1

About 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol

3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171963814) has the molecular formula C14H14F4OS and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171963814
Molecular FormulaC14H14F4OS
Molecular Weight306.32 g/mol
Exact Mass306.07
IUPAC Name3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cc(F)ccc2C(F)(F)F)CC2CCC(C1)S2
InChIInChI=1S/C14H14F4OS/c15-8-1-4-11(14(16,17)18)12(5-8)13(19)6-9-2-3-10(7-13)20-9/h1,4-5,9-10,19H,2-3,6-7H2
InChIKeyKLSMAJWOIDABOX-UHFFFAOYSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955112
4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960782
3-[4-fluoro-2-(trifluoromethyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171963783
3-[2-fluoro-4-(trifluoromethyl)phenyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171963724
3-[3-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955702
3-(2,3-dimethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171958723
1-(2,5-difluorophenyl)-3-methylcyclobutan-1-ol
CID 103564462
3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171958748
3-amino-1-[2-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 80561038
2-(3-hydroxy-8-thiabicyclo[3.2.1]octan-3-yl)-4-methylbenzonitrile
CID 171960423
3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955282
5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
CID 171954303

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol (CID 171963814) is 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol is OC1(c2cc(F)ccc2C(F)(F)F)CC2CCC(C1)S2.
What is the InChIKey of 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is KLSMAJWOIDABOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4OS/c15-8-1-4-11(14(16,17)18)12(5-8)13(19)6-9-2-3-10(7-13)20-9/h1,4-5,9-10,19H,2-3,6-7H2.
What are the key properties of 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol?
3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 306.32 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171963814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).