2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride

C23H29ClF3NO — CID 22236694

IUPAC2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride
SMILESCN(C)c1ccccc1CC1CCCCC1(O)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C23H28F3NO.ClH/c1-27(2)21-12-4-3-9-18(21)15-19-10-5-6-13-22(19,28)16-17-8-7-11-20(14-17)23(24,25)26;/h3-4,7-9,11-12,14,19,28H,5-6,10,13,15-16H2,1-2H3;1H
InChIKeyNZJGRVYYBTXDHX-UHFFFAOYSA-N
MW427.94 g/mol
LogP5.90
Rot. Bonds5

About 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride

2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride (PubChem CID 22236694) has the molecular formula C23H29ClF3NO and a molecular weight of 427.94 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride
PubChem CID22236694
Molecular FormulaC23H29ClF3NO
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride
SMILESCN(C)c1ccccc1CC1CCCCC1(O)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C23H28F3NO.ClH/c1-27(2)21-12-4-3-9-18(21)15-19-10-5-6-13-22(19,28)16-17-8-7-11-20(14-17)23(24,25)26;/h3-4,7-9,11-12,14,19,28H,5-6,10,13,15-16H2,1-2H3;1H
InChIKeyNZJGRVYYBTXDHX-UHFFFAOYSA-N
XLogP5.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride (CID 22236694) is 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride is CN(C)c1ccccc1CC1CCCCC1(O)Cc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride?
The InChIKey is NZJGRVYYBTXDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO.ClH/c1-27(2)21-12-4-3-9-18(21)15-19-10-5-6-13-22(19,28)16-17-8-7-11-20(14-17)23(24,25)26;/h3-4,7-9,11-12,14,19,28H,5-6,10,13,15-16H2,1-2H3;1H.
What are the key properties of 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride?
2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride has a molecular weight of 427.94 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)phenyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 22236694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).