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

C14H20Cl2FNO — CID 174893820

IUPAC1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one
SMILESCC(Cl)Cl.CCC(C(=O)c1ccc(F)cc1)N(C)C
InChIInChI=1S/C12H16FNO.C2H4Cl2/c1-4-11(14(2)3)12(15)9-5-7-10(13)8-6-9;1-2(3)4/h5-8,11H,4H2,1-3H3;2H,1H3
InChIKeyVGTYFRLJONIHFF-UHFFFAOYSA-N
MW308.22 g/mol
LogP4.16
Rot. Bonds4

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

1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one (PubChem CID 174893820) has the molecular formula C14H20Cl2FNO and a molecular weight of 308.22 g/mol. Its IUPAC name is 1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one
PubChem CID174893820
Molecular FormulaC14H20Cl2FNO
Molecular Weight308.22 g/mol
Exact Mass307.09
IUPAC Name1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one
SMILESCC(Cl)Cl.CCC(C(=O)c1ccc(F)cc1)N(C)C
InChIInChI=1S/C12H16FNO.C2H4Cl2/c1-4-11(14(2)3)12(15)9-5-7-10(13)8-6-9;1-2(3)4/h5-8,11H,4H2,1-3H3;2H,1H3
InChIKeyVGTYFRLJONIHFF-UHFFFAOYSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 54.16
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

(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one
CID 124518637
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
2-[ethyl(methyl)amino]-1-(4-fluorophenyl)propan-1-one
CID 43794816
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
2-(dimethylamino)-1-(2-fluorophenyl)butan-1-one
CID 174768245
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
CID 158663548
2-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 71415166
2,2-diamino-3-ethyl-1,4-bis(4-fluorophenyl)butane-1,4-dione
CID 141384133
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
2-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-N-propylacetamide
CID 62037415
2-[butan-2-yl(ethyl)amino]-1-(4-fluorophenyl)ethanone
CID 43795952

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one (CID 174893820) is 1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one is CC(Cl)Cl.CCC(C(=O)c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is VGTYFRLJONIHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO.C2H4Cl2/c1-4-11(14(2)3)12(15)9-5-7-10(13)8-6-9;1-2(3)4/h5-8,11H,4H2,1-3H3;2H,1H3.
What are the key properties of 1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one?
1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 308.22 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethane;2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 174893820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).