2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate

C10H6Cl3F3O2 — CID 91726282

IUPAC2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCC(Cl)(Cl)Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H6Cl3F3O2/c11-9(12,13)5-18-8(17)6-3-1-2-4-7(6)10(14,15)16/h1-4H,5H2
InChIKeyNPORQAZKKVHHCT-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.23
Rot. Bonds2

About 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate

2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate (PubChem CID 91726282) has the molecular formula C10H6Cl3F3O2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
PubChem CID91726282
Molecular FormulaC10H6Cl3F3O2
Molecular Weight321.51 g/mol
Exact Mass319.94
IUPAC Name2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCC(Cl)(Cl)Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H6Cl3F3O2/c11-9(12,13)5-18-8(17)6-3-1-2-4-7(6)10(14,15)16/h1-4H,5H2
InChIKeyNPORQAZKKVHHCT-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.23
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

2,2,2-trichloroethyl 2-(2-chloro-2-oxoethyl)benzoate
CID 19860516
methyl 2-(trifluoromethyl)benzoate
CID 2775578
2-(dimethylamino)ethyl 2-(trifluoromethyl)benzoate
CID 91693936
pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate
CID 531205
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
bis[[2-(trifluoromethyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 91754080
[(E)-3-phenylprop-2-enyl] 2-(trifluoromethyl)benzoate
CID 5374335
chloro hypochlorite;copper;2-(trifluoromethyl)benzamide
CID 159662780
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2503502
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate?
The IUPAC name of 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate (CID 91726282) is 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate is O=C(OCC(Cl)(Cl)Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate?
The InChIKey is NPORQAZKKVHHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3F3O2/c11-9(12,13)5-18-8(17)6-3-1-2-4-7(6)10(14,15)16/h1-4H,5H2.
What are the key properties of 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate?
2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate has a molecular weight of 321.51 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 91726282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).