[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate

C19H15F6NO3 — CID 55391917

IUPAC[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCN(C)C(=O)C(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H15F6NO3/c1-26(2)16(27)15(11-6-4-3-5-7-11)29-17(28)12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-10,15H,1-2H3
InChIKeySRLTUUQVVMGAJV-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.71
Rot. Bonds4

About [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate

[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 55391917) has the molecular formula C19H15F6NO3 and a molecular weight of 419.32 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID55391917
Molecular FormulaC19H15F6NO3
Molecular Weight419.32 g/mol
Exact Mass419.10
IUPAC Name[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCN(C)C(=O)C(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H15F6NO3/c1-26(2)16(27)15(11-6-4-3-5-7-11)29-17(28)12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-10,15H,1-2H3
InChIKeySRLTUUQVVMGAJV-UHFFFAOYSA-N
XLogP4.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314334
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715162
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39967297
[2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55423103
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 55390142
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3-(tetrazol-1-yl)benzoate
CID 27722281
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-sulfamoylbenzoate
CID 46660014
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 18199169

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate (CID 55391917) is [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate is CN(C)C(=O)C(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is SRLTUUQVVMGAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO3/c1-26(2)16(27)15(11-6-4-3-5-7-11)29-17(28)12-8-13(18(20,21)22)10-14(9-12)19(23,24)25/h3-10,15H,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 419.32 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 55391917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).