2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane

C21H26Cl2FNO — CID 158663548

IUPAC2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
SMILESCC(Cl)Cl.CCC(Cc1ccccc1)(C(=O)c1ccc(F)cc1)N(C)C
InChIInChI=1S/C19H22FNO.C2H4Cl2/c1-4-19(21(2)3,14-15-8-6-5-7-9-15)18(22)16-10-12-17(20)13-11-16;1-2(3)4/h5-13H,4,14H2,1-3H3;2H,1H3
InChIKeyIDBFNCILGNTMGX-UHFFFAOYSA-N
MW398.35 g/mol
LogP5.77
Rot. Bonds6

About 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane

2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane (PubChem CID 158663548) has the molecular formula C21H26Cl2FNO and a molecular weight of 398.35 g/mol. Its IUPAC name is 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane.

Molecular Properties

Compound Name2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
PubChem CID158663548
Molecular FormulaC21H26Cl2FNO
Molecular Weight398.35 g/mol
Exact Mass397.14
IUPAC Name2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
SMILESCC(Cl)Cl.CCC(Cc1ccccc1)(C(=O)c1ccc(F)cc1)N(C)C
InChIInChI=1S/C19H22FNO.C2H4Cl2/c1-4-19(21(2)3,14-15-8-6-5-7-9-15)18(22)16-10-12-17(20)13-11-16;1-2(3)4/h5-13H,4,14H2,1-3H3;2H,1H3
InChIKeyIDBFNCILGNTMGX-UHFFFAOYSA-N
XLogP5.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.35
LogP ≤ 55.77
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

2-benzyl-2-(dimethylamino)-1,3-diphenylpropan-1-one
CID 19049414
2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane
CID 158870745
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
2-benzyl-2-(dimethylamino)-1-[4-(3-methoxypropylamino)phenyl]butan-1-one
CID 19049465
2-benzyl-2-(dimethylamino)-1-[4-[2-ethoxyethyl(methyl)amino]phenyl]butan-1-one
CID 139417323
2-benzyl-2-(dimethylamino)-3-phenylpropanoic acid
CID 43803058
3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
CID 138623146
1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one
CID 174893820
2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755063
2-(dimethylamino)-1-(4-fluorophenyl)-2-prop-2-enylpent-4-en-1-one
CID 19049459
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
2-(dimethylamino)-2-ethyl-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 79061219

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane?
The IUPAC name of 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane (CID 158663548) is 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane.
What is the SMILES notation for 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane?
The canonical SMILES for 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane is CC(Cl)Cl.CCC(Cc1ccccc1)(C(=O)c1ccc(F)cc1)N(C)C.
What is the InChIKey of 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane?
The InChIKey is IDBFNCILGNTMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO.C2H4Cl2/c1-4-19(21(2)3,14-15-8-6-5-7-9-15)18(22)16-10-12-17(20)13-11-16;1-2(3)4/h5-13H,4,14H2,1-3H3;2H,1H3.
What are the key properties of 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane?
2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane has a molecular weight of 398.35 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane is sourced from PubChem (CID 158663548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).