[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

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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).