(2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate

C10H8ClF3O2 — CID 14113254

IUPAC(2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate
SMILESO=C(CCl)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c11-6-8(15)16-9(10(12,13)14)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKeyJQRHQUNWTMEVOE-UHFFFAOYSA-N
MW252.62 g/mol
LogP3.07
Rot. Bonds3

About (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate

(2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate (PubChem CID 14113254) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate
PubChem CID14113254
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate
SMILESO=C(CCl)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c11-6-8(15)16-9(10(12,13)14)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKeyJQRHQUNWTMEVOE-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate (CID 14113254) is (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate is O=C(CCl)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate?
The InChIKey is JQRHQUNWTMEVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c11-6-8(15)16-9(10(12,13)14)7-4-2-1-3-5-7/h1-5,9H,6H2.
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate?
(2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate has a molecular weight of 252.62 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-phenylethyl) 2-chloroacetate is sourced from PubChem (CID 14113254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).