2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol

C23H27ClFNO — CID 69339698

IUPAC2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol
SMILESCN(C)CC1CCCC(=Cc2ccc(Cl)cc2)C1(O)Cc1cccc(F)c1
InChIInChI=1S/C23H27ClFNO/c1-26(2)16-20-7-4-6-19(13-17-9-11-21(24)12-10-17)23(20,27)15-18-5-3-8-22(25)14-18/h3,5,8-14,20,27H,4,6-7,15-16H2,1-2H3
InChIKeyHDODATNUQOYMRK-UHFFFAOYSA-N
MW387.93 g/mol
LogP5.20
Rot. Bonds5

About 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol

2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol (PubChem CID 69339698) has the molecular formula C23H27ClFNO and a molecular weight of 387.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol
PubChem CID69339698
Molecular FormulaC23H27ClFNO
Molecular Weight387.93 g/mol
Exact Mass387.18
IUPAC Name2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol
SMILESCN(C)CC1CCCC(=Cc2ccc(Cl)cc2)C1(O)Cc1cccc(F)c1
InChIInChI=1S/C23H27ClFNO/c1-26(2)16-20-7-4-6-19(13-17-9-11-21(24)12-10-17)23(20,27)15-18-5-3-8-22(25)14-18/h3,5,8-14,20,27H,4,6-7,15-16H2,1-2H3
InChIKeyHDODATNUQOYMRK-UHFFFAOYSA-N
XLogP5.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.93
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol (CID 69339698) is 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol is CN(C)CC1CCCC(=Cc2ccc(Cl)cc2)C1(O)Cc1cccc(F)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol?
The InChIKey is HDODATNUQOYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO/c1-26(2)16-20-7-4-6-19(13-17-9-11-21(24)12-10-17)23(20,27)15-18-5-3-8-22(25)14-18/h3,5,8-14,20,27H,4,6-7,15-16H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol?
2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol has a molecular weight of 387.93 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]-6-[(dimethylamino)methyl]-1-[(3-fluorophenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 69339698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).