[1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid

C18H19ClFNO7 — CID 52997470

IUPAC[1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid
SMILESCNC(C(=O)c1ccccc1)C(OC(C)=O)c1ccc(F)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C18H18FNO3.ClHO4/c1-12(21)23-18(14-8-10-15(19)11-9-14)16(20-2)17(22)13-6-4-3-5-7-13;2-1(3,4)5/h3-11,16,18,20H,1-2H3;(H,2,3,4,5)
InChIKeyVBUMFTMJSIOVBP-UHFFFAOYSA-N
MW415.80 g/mol
LogP-1.22
Rot. Bonds6

About [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid

[1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid (PubChem CID 52997470) has the molecular formula C18H19ClFNO7 and a molecular weight of 415.80 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid
PubChem CID52997470
Molecular FormulaC18H19ClFNO7
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name[1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid
SMILESCNC(C(=O)c1ccccc1)C(OC(C)=O)c1ccc(F)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C18H18FNO3.ClHO4/c1-12(21)23-18(14-8-10-15(19)11-9-14)16(20-2)17(22)13-6-4-3-5-7-13;2-1(3,4)5/h3-11,16,18,20H,1-2H3;(H,2,3,4,5)
InChIKeyVBUMFTMJSIOVBP-UHFFFAOYSA-N
XLogP-1.22
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2S)-1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate
CID 914632
[3-(4-bromophenyl)-2-(methylamino)-3-oxo-1-phenylpropyl] acetate
CID 3359877
(2S,3R)-3-methoxy-2-(methylamino)-1,3-diphenylpropan-1-one
CID 910794
3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one;perchloric acid
CID 16682564
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 914355
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid?
The IUPAC name of [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid (CID 52997470) is [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid.
What is the SMILES notation for [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid?
The canonical SMILES for [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid is CNC(C(=O)c1ccccc1)C(OC(C)=O)c1ccc(F)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid?
The InChIKey is VBUMFTMJSIOVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3.ClHO4/c1-12(21)23-18(14-8-10-15(19)11-9-14)16(20-2)17(22)13-6-4-3-5-7-13;2-1(3,4)5/h3-11,16,18,20H,1-2H3;(H,2,3,4,5).
What are the key properties of [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid?
[1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid has a molecular weight of 415.80 g/mol, XLogP of -1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-(methylamino)-3-oxo-3-phenylpropyl] acetate;perchloric acid is sourced from PubChem (CID 52997470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).