1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol

C21H22F4O3S — CID 118220706

IUPAC1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol
SMILESCCC(O)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C21H22F4O3S/c1-2-20(26,21(23,24)25)16-7-5-15(6-8-16)19(13-3-4-14-19)29(27,28)18-11-9-17(22)10-12-18/h5-12,26H,2-4,13-14H2,1H3
InChIKeyCJEPCVNMGKMCGZ-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.23
Rot. Bonds5

About 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol

1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol (PubChem CID 118220706) has the molecular formula C21H22F4O3S and a molecular weight of 430.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol
PubChem CID118220706
Molecular FormulaC21H22F4O3S
Molecular Weight430.46 g/mol
Exact Mass430.12
IUPAC Name1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol
SMILESCCC(O)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F
InChIInChI=1S/C21H22F4O3S/c1-2-20(26,21(23,24)25)16-7-5-15(6-8-16)19(13-3-4-14-19)29(27,28)18-11-9-17(22)10-12-18/h5-12,26H,2-4,13-14H2,1H3
InChIKeyCJEPCVNMGKMCGZ-UHFFFAOYSA-N
XLogP5.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol (CID 118220706) is 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol is CCC(O)(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol?
The InChIKey is CJEPCVNMGKMCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O3S/c1-2-20(26,21(23,24)25)16-7-5-15(6-8-16)19(13-3-4-14-19)29(27,28)18-11-9-17(22)10-12-18/h5-12,26H,2-4,13-14H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol?
1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol has a molecular weight of 430.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]butan-2-ol is sourced from PubChem (CID 118220706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).