1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol

C23H26ClF4NO2 — CID 23105707

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccc(F)cc2)CCC1(O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H26ClF4NO2/c1-29(2)13-17-11-19(31-14-15-3-6-18(25)7-4-15)9-10-22(17,30)16-5-8-21(24)20(12-16)23(26,27)28/h3-8,12,17,19,30H,9-11,13-14H2,1-2H3
InChIKeyOQXIYLAAQXBBIH-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.63
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol

1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol (PubChem CID 23105707) has the molecular formula C23H26ClF4NO2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
PubChem CID23105707
Molecular FormulaC23H26ClF4NO2
Molecular Weight459.91 g/mol
Exact Mass459.16
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccc(F)cc2)CCC1(O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H26ClF4NO2/c1-29(2)13-17-11-19(31-14-15-3-6-18(25)7-4-15)9-10-22(17,30)16-5-8-21(24)20(12-16)23(26,27)28/h3-8,12,17,19,30H,9-11,13-14H2,1-2H3
InChIKeyOQXIYLAAQXBBIH-UHFFFAOYSA-N
XLogP5.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol (CID 23105707) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol is CN(C)CC1CC(OCc2ccc(F)cc2)CCC1(O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
The InChIKey is OQXIYLAAQXBBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF4NO2/c1-29(2)13-17-11-19(31-14-15-3-6-18(25)7-4-15)9-10-22(17,30)16-5-8-21(24)20(12-16)23(26,27)28/h3-8,12,17,19,30H,9-11,13-14H2,1-2H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol has a molecular weight of 459.91 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(dimethylamino)methyl]-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol is sourced from PubChem (CID 23105707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).