4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol

C21H21F5O3S — CID 146397630

IUPAC4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H21F5O3S/c1-20(27)8-6-13(7-9-20)12-30(28,29)19-5-2-14(10-17(19)21(24,25)26)16-4-3-15(22)11-18(16)23/h2-5,10-11,13,27H,6-9,12H2,1H3
InChIKeyBTQIOQFRQNQXME-UHFFFAOYSA-N
MW448.45 g/mol
LogP5.37
Rot. Bonds4

About 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol

4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol (PubChem CID 146397630) has the molecular formula C21H21F5O3S and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol
PubChem CID146397630
Molecular FormulaC21H21F5O3S
Molecular Weight448.45 g/mol
Exact Mass448.11
IUPAC Name4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H21F5O3S/c1-20(27)8-6-13(7-9-20)12-30(28,29)19-5-2-14(10-17(19)21(24,25)26)16-4-3-15(22)11-18(16)23/h2-5,10-11,13,27H,6-9,12H2,1H3
InChIKeyBTQIOQFRQNQXME-UHFFFAOYSA-N
XLogP5.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol (CID 146397630) is 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol is CC1(O)CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol?
The InChIKey is BTQIOQFRQNQXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5O3S/c1-20(27)8-6-13(7-9-20)12-30(28,29)19-5-2-14(10-17(19)21(24,25)26)16-4-3-15(22)11-18(16)23/h2-5,10-11,13,27H,6-9,12H2,1H3.
What are the key properties of 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol?
4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol has a molecular weight of 448.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 146397630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).