2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol

C23H30FNO2S — CID 23105775

IUPAC2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol
SMILESCSc1ccccc1C1(O)CCC(OCc2ccc(F)cc2)CC1CN(C)C
InChIInChI=1S/C23H30FNO2S/c1-25(2)15-18-14-20(27-16-17-8-10-19(24)11-9-17)12-13-23(18,26)21-6-4-5-7-22(21)28-3/h4-11,18,20,26H,12-16H2,1-3H3
InChIKeyAJKJDTCCKURSCL-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.68
Rot. Bonds7

About 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol

2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol (PubChem CID 23105775) has the molecular formula C23H30FNO2S and a molecular weight of 403.56 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol
PubChem CID23105775
Molecular FormulaC23H30FNO2S
Molecular Weight403.56 g/mol
Exact Mass403.20
IUPAC Name2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol
SMILESCSc1ccccc1C1(O)CCC(OCc2ccc(F)cc2)CC1CN(C)C
InChIInChI=1S/C23H30FNO2S/c1-25(2)15-18-14-20(27-16-17-8-10-19(24)11-9-17)12-13-23(18,26)21-6-4-5-7-22(21)28-3/h4-11,18,20,26H,12-16H2,1-3H3
InChIKeyAJKJDTCCKURSCL-UHFFFAOYSA-N
XLogP4.68
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol?
The IUPAC name of 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol (CID 23105775) is 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol is CSc1ccccc1C1(O)CCC(OCc2ccc(F)cc2)CC1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol?
The InChIKey is AJKJDTCCKURSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO2S/c1-25(2)15-18-14-20(27-16-17-8-10-19(24)11-9-17)12-13-23(18,26)21-6-4-5-7-22(21)28-3/h4-11,18,20,26H,12-16H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol?
2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol has a molecular weight of 403.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]-1-(2-methylsulfanylphenyl)cyclohexan-1-ol is sourced from PubChem (CID 23105775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).