[1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate

C11H9Cl2F3O2 — CID 54125922

IUPAC[1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate
SMILESCC(=O)OC(Cl)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H9Cl2F3O2/c1-6(17)18-10(13)5-7-4-8(11(14,15)16)2-3-9(7)12/h2-4,10H,5H2,1H3
InChIKeyNQYKSXKDZNFVFT-UHFFFAOYSA-N
MW301.09 g/mol
LogP4.03
Rot. Bonds3

About [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate

[1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate (PubChem CID 54125922) has the molecular formula C11H9Cl2F3O2 and a molecular weight of 301.09 g/mol. Its IUPAC name is [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate.

Molecular Properties

Compound Name[1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate
PubChem CID54125922
Molecular FormulaC11H9Cl2F3O2
Molecular Weight301.09 g/mol
Exact Mass299.99
IUPAC Name[1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate
SMILESCC(=O)OC(Cl)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H9Cl2F3O2/c1-6(17)18-10(13)5-7-4-8(11(14,15)16)2-3-9(7)12/h2-4,10H,5H2,1H3
InChIKeyNQYKSXKDZNFVFT-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 54.03
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

Ethyl 2-(4-Chlorophenyl)-2,2-difluoroacetate
CID 21468011
2-(4-Chlorophenyl)ethyl acetate
CID 303102
3-Chlorophenethyl alcohol, trifluoroacetate
CID 91482736
2-(2-Chlorophenyl)ethyl acetate
CID 346173
2-((2-Chloro-5-(trifluoromethyl)phenyl)methyl)oxirane
CID 165973265
[4-(4-Chlorophenyl)-3-fluorobutyl] acetate
CID 101878304
Methyl 4-chloro-3-(trifluoromethyl)benzenepropanoate
CID 129866379
Methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 134966003
[4-(2-Chlorophenyl)-3-fluorobutyl] acetate
CID 154714444
[4-(2,5-Dichlorophenyl)-3-fluorobutyl] acetate
CID 154715103
2-Chlorophenethyl alcohol, heptafluorobutyrate
CID 91715946
4-Chlorophenethyl alcohol, trifluoroacetate
CID 91715947

Frequently Asked Questions

What is the IUPAC name of [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate?
The IUPAC name of [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate (CID 54125922) is [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate.
What is the SMILES notation for [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate?
The canonical SMILES for [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate is CC(=O)OC(Cl)Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate?
The InChIKey is NQYKSXKDZNFVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3O2/c1-6(17)18-10(13)5-7-4-8(11(14,15)16)2-3-9(7)12/h2-4,10H,5H2,1H3.
What are the key properties of [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate?
[1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate has a molecular weight of 301.09 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl] acetate is sourced from PubChem (CID 54125922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).