[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate

C24H28F3NO2 — CID 15284557

IUPAC[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H28F3NO2/c1-28(2)16-18-3-7-19(8-4-18)20-9-13-22(14-10-20)30-23(29)15-17-5-11-21(12-6-17)24(25,26)27/h3-8,11-12,20,22H,9-10,13-16H2,1-2H3
InChIKeyLRFZOSZOGFYEKC-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.58
Rot. Bonds6

About [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate

[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 15284557) has the molecular formula C24H28F3NO2 and a molecular weight of 419.49 g/mol. Its IUPAC name is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID15284557
Molecular FormulaC24H28F3NO2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate
SMILESCN(C)Cc1ccc(C2CCC(OC(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H28F3NO2/c1-28(2)16-18-3-7-19(8-4-18)20-9-13-22(14-10-20)30-23(29)15-17-5-11-21(12-6-17)24(25,26)27/h3-8,11-12,20,22H,9-10,13-16H2,1-2H3
InChIKeyLRFZOSZOGFYEKC-UHFFFAOYSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate with MolForge

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Related Compounds

4-Methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266244
2-[3-[[(3,4-Difluorophenyl)methyl-(3-methylbutyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 69084303
Ammonium, (alpha-(hydroxymethyl)benzyl)trimethyl-, bromide, diphenylacetate
CID 58689
Pyrrolidinium, 1-benzyl-3-hydroxy-1-methyl-, bromide, alpha-phenylcyclohexaneacetate
CID 24845517
methyl (2S)-3-(benzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 102464139
[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134926488
[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2R)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134927139
methyl (2R)-2-[[benzyl-[(3-fluorophenyl)methyl]amino]methyl]-2-phenylbutanoate
CID 162415181
methyl (2R)-2-[(dibenzylamino)methyl]-2-(4-fluorophenyl)butanoate
CID 162415383
methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
methyl (2S)-3-(dibenzylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 162417340
methyl (2S)-3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-phenylpropanoate
CID 162417345

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate (CID 15284557) is [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate is CN(C)Cc1ccc(C2CCC(OC(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is LRFZOSZOGFYEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO2/c1-28(2)16-18-3-7-19(8-4-18)20-9-13-22(14-10-20)30-23(29)15-17-5-11-21(12-6-17)24(25,26)27/h3-8,11-12,20,22H,9-10,13-16H2,1-2H3.
What are the key properties of [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate?
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 419.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 15284557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).