(4-chlorophenyl)methyl 2,2,2-trifluoroacetate

C9H6ClF3O2 — CID 580613

IUPAC(4-chlorophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H6ClF3O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2
InChIKeyWRYXVYBIODRCTM-UHFFFAOYSA-N
MW238.59 g/mol
LogP2.95
Rot. Bonds2

About (4-chlorophenyl)methyl 2,2,2-trifluoroacetate

(4-chlorophenyl)methyl 2,2,2-trifluoroacetate (PubChem CID 580613) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2,2,2-trifluoroacetate
PubChem CID580613
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name(4-chlorophenyl)methyl 2,2,2-trifluoroacetate
SMILESO=C(OCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H6ClF3O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2
InChIKeyWRYXVYBIODRCTM-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-chlorophenyl)methyl 2,2,2-trifluoroacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2,2,2-trifluoroacetate?
The IUPAC name of (4-chlorophenyl)methyl 2,2,2-trifluoroacetate (CID 580613) is (4-chlorophenyl)methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (4-chlorophenyl)methyl 2,2,2-trifluoroacetate?
The canonical SMILES for (4-chlorophenyl)methyl 2,2,2-trifluoroacetate is O=C(OCc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)methyl 2,2,2-trifluoroacetate?
The InChIKey is WRYXVYBIODRCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of (4-chlorophenyl)methyl 2,2,2-trifluoroacetate?
(4-chlorophenyl)methyl 2,2,2-trifluoroacetate has a molecular weight of 238.59 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 580613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).