4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride

C12H13ClF3NO2 — CID 171512788

IUPAC4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride
SMILESCN(C)CCOc1ccc(C(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-17(2)5-6-19-8-3-4-9(11(13)18)10(7-8)12(14,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyZEYAUFYCVPROSW-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.02
Rot. Bonds5

About 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride

4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride (PubChem CID 171512788) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride
PubChem CID171512788
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride
SMILESCN(C)CCOc1ccc(C(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-17(2)5-6-19-8-3-4-9(11(13)18)10(7-8)12(14,15)16/h3-4,7H,5-6H2,1-2H3
InChIKeyZEYAUFYCVPROSW-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl chloride
CID 39260609
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
2,4-bis(3,3,3-trifluoropropoxy)benzoyl chloride
CID 174777244
2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 162589205
4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoyl chloride
CID 118845542
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
4-[(2R)-2-fluoropropoxy]-2-(trifluoromethyl)benzoic acid
CID 67219946
[4-[2-(dimethylamino)ethoxy]-2-hydroxyphenyl]-phenylmethanone
CID 3019350
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
4-[2-(dimethylamino)ethoxy]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 87536627

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride (CID 171512788) is 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride is CN(C)CCOc1ccc(C(=O)Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride?
The InChIKey is ZEYAUFYCVPROSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-17(2)5-6-19-8-3-4-9(11(13)18)10(7-8)12(14,15)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride?
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride has a molecular weight of 295.69 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171512788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).