2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate

C6H6ClF3O3 — CID 90333001

IUPAC2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
SMILESO=C(Cl)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C6H6ClF3O3/c7-4(11)1-2-5(12)13-3-6(8,9)10/h1-3H2
InChIKeyIQHKAYXVQOAUQH-UHFFFAOYSA-N
MW218.56 g/mol
LogP1.64
Rot. Bonds4

About 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate

2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate (PubChem CID 90333001) has the molecular formula C6H6ClF3O3 and a molecular weight of 218.56 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
PubChem CID90333001
Molecular FormulaC6H6ClF3O3
Molecular Weight218.56 g/mol
Exact Mass218.00
IUPAC Name2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
SMILESO=C(Cl)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C6H6ClF3O3/c7-4(11)1-2-5(12)13-3-6(8,9)10/h1-3H2
InChIKeyIQHKAYXVQOAUQH-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.56
LogP ≤ 51.64
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

2,2,2-trifluoroethyl 4-oxopentanoate
CID 11030771
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
CID 155594041
6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate
CID 152751982
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
CID 18939209
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate
CID 59460256
2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid
CID 175337125
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
3-[4-(2-carboxy-2,2-difluoroethoxy)-4-oxobutanoyl]oxy-2,2-difluoropropanoic acid
CID 58616292
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 10303542

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate (CID 90333001) is 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate is O=C(Cl)CCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate?
The InChIKey is IQHKAYXVQOAUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3O3/c7-4(11)1-2-5(12)13-3-6(8,9)10/h1-3H2.
What are the key properties of 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate?
2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate has a molecular weight of 218.56 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate is sourced from PubChem (CID 90333001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).