[2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane

C20H28Cl2F3NO2 — CID 142125108

IUPAC[2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.O=C(N1CCOC(CCl)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C16H19Cl2NO2.C2H3F3.C2H6/c17-10-14-11-19(8-9-21-14)15(20)16(6-1-7-16)12-2-4-13(18)5-3-12;1-2(3,4)5;1-2/h2-5,14H,1,6-11H2;1H3;1-2H3
InChIKeyMCYNGTLXPRGGMZ-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.82
Rot. Bonds3

About [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane

[2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane (PubChem CID 142125108) has the molecular formula C20H28Cl2F3NO2 and a molecular weight of 442.35 g/mol. Its IUPAC name is [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane.

Molecular Properties

Compound Name[2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane
PubChem CID142125108
Molecular FormulaC20H28Cl2F3NO2
Molecular Weight442.35 g/mol
Exact Mass441.14
IUPAC Name[2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.O=C(N1CCOC(CCl)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C16H19Cl2NO2.C2H3F3.C2H6/c17-10-14-11-19(8-9-21-14)15(20)16(6-1-7-16)12-2-4-13(18)5-3-12;1-2(3,4)5;1-2/h2-5,14H,1,6-11H2;1H3;1-2H3
InChIKeyMCYNGTLXPRGGMZ-UHFFFAOYSA-N
XLogP5.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-(4-Chloro-phenyl)-cyclopentyl]-morpholin-4-yl-methanone
CID 2201258
2-(4-Chlorophenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2904845
(2-{4-[(2-Chloro-4-fluorophenyl)acetyl]-2-morpholinyl}ethyl)dimethylamine
CID 45179410
4-(4-chlorophenyl)-1-[(2S)-2-(difluoromethyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
CID 164638226
2-(4-Chlorophenyl)-2-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 174513972
2-(4-Chlorophenyl)-1-morpholin-4-ylpropan-1-one
CID 86244846
2-(2-Chloro-6-fluorophenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 17381748
2-(2-chloro-6-fluorophenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 25754086
2-(2-chloro-6-fluorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 25754087
2-(2-chloro-6-fluorophenyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 25754088
2-(2-Chloro-6-fluorophenyl)-1-[2-[2-(dimethylamino)ethyl]morpholin-4-yl]ethanone
CID 45212741
2-(4-Chlorophenyl)-2-methyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one
CID 48425010

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane?
The IUPAC name of [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane (CID 142125108) is [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane.
What is the SMILES notation for [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane?
The canonical SMILES for [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane is CC.CC(F)(F)F.O=C(N1CCOC(CCl)C1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane?
The InChIKey is MCYNGTLXPRGGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO2.C2H3F3.C2H6/c17-10-14-11-19(8-9-21-14)15(20)16(6-1-7-16)12-2-4-13(18)5-3-12;1-2(3,4)5;1-2/h2-5,14H,1,6-11H2;1H3;1-2H3.
What are the key properties of [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane?
[2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane has a molecular weight of 442.35 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)morpholin-4-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone;ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 142125108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).