4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

C29H32F3NO2 — CID 22949915

IUPAC4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESCc1ccc(C(CN(C)CCOc2ccc(CCC(=O)C(F)(F)F)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H32F3NO2/c1-21-4-11-24(12-5-21)27(25-13-6-22(2)7-14-25)20-33(3)18-19-35-26-15-8-23(9-16-26)10-17-28(34)29(30,31)32/h4-9,11-16,27H,10,17-20H2,1-3H3
InChIKeyTZZYGJBIYUPUTA-UHFFFAOYSA-N
MW483.57 g/mol
LogP6.51
Rot. Bonds11

About 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (PubChem CID 22949915) has the molecular formula C29H32F3NO2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
PubChem CID22949915
Molecular FormulaC29H32F3NO2
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESCc1ccc(C(CN(C)CCOc2ccc(CCC(=O)C(F)(F)F)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H32F3NO2/c1-21-4-11-24(12-5-21)27(25-13-6-22(2)7-14-25)20-33(3)18-19-35-26-15-8-23(9-16-26)10-17-28(34)29(30,31)32/h4-9,11-16,27H,10,17-20H2,1-3H3
InChIKeyTZZYGJBIYUPUTA-UHFFFAOYSA-N
XLogP6.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one with MolForge

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Related Compounds

4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane
CID 90866728
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 22949900
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
2-[methyl-[2-(4-methylphenoxy)ethyl]amino]acetic acid
CID 43386105
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119179858
1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
CID 58149715
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid
CID 91568815
2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 122120264

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (CID 22949915) is 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is Cc1ccc(C(CN(C)CCOc2ccc(CCC(=O)C(F)(F)F)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is TZZYGJBIYUPUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO2/c1-21-4-11-24(12-5-21)27(25-13-6-22(2)7-14-25)20-33(3)18-19-35-26-15-8-23(9-16-26)10-17-28(34)29(30,31)32/h4-9,11-16,27H,10,17-20H2,1-3H3.
What are the key properties of 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 483.57 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 22949915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).