(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate

C11H8ClF3O3 — CID 138965693

IUPAC(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
SMILESO=C(OCCC(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3O3/c12-8-3-1-7(2-4-8)10(17)18-6-5-9(16)11(13,14)15/h1-4H,5-6H2
InChIKeyLEBQXOIPCDMZCK-UHFFFAOYSA-N
MW280.63 g/mol
LogP3.02
Rot. Bonds4

About (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate

(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate (PubChem CID 138965693) has the molecular formula C11H8ClF3O3 and a molecular weight of 280.63 g/mol. Its IUPAC name is (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
PubChem CID138965693
Molecular FormulaC11H8ClF3O3
Molecular Weight280.63 g/mol
Exact Mass280.01
IUPAC Name(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
SMILESO=C(OCCC(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3O3/c12-8-3-1-7(2-4-8)10(17)18-6-5-9(16)11(13,14)15/h1-4H,5-6H2
InChIKeyLEBQXOIPCDMZCK-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfanylethyl 4-chlorobenzoate
CID 20559900
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
hex-5-ynyl 4-chlorobenzoate
CID 154718815
3-phenylpropyl 4-chlorobenzoate
CID 576426
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
[(Z)-6-(4-chlorobenzoyl)oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl] 4-chlorobenzoate
CID 102231865
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838369
4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
CID 122394187
2-(4-chlorophenyl)ethyl 4-(4-hydroxyphenyl)benzoate
CID 22287065

Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate?
The IUPAC name of (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate (CID 138965693) is (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate.
What is the SMILES notation for (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate?
The canonical SMILES for (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate is O=C(OCCC(=O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate?
The InChIKey is LEBQXOIPCDMZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O3/c12-8-3-1-7(2-4-8)10(17)18-6-5-9(16)11(13,14)15/h1-4H,5-6H2.
What are the key properties of (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate?
(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate has a molecular weight of 280.63 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate is sourced from PubChem (CID 138965693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).