(2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate

C21H16ClFO2 — CID 2204483

IUPAC(2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate
SMILESO=C(OCc1c(F)cccc1Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16ClFO2/c22-18-12-7-13-19(23)17(18)14-25-21(24)20(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,20H,14H2
InChIKeyUFQCYLJTZLBFQE-UHFFFAOYSA-N
MW354.81 g/mol
LogP5.35
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate

(2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate (PubChem CID 2204483) has the molecular formula C21H16ClFO2 and a molecular weight of 354.81 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate
PubChem CID2204483
Molecular FormulaC21H16ClFO2
Molecular Weight354.81 g/mol
Exact Mass354.08
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate
SMILESO=C(OCc1c(F)cccc1Cl)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16ClFO2/c22-18-12-7-13-19(23)17(18)14-25-21(24)20(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,20H,14H2
InChIKeyUFQCYLJTZLBFQE-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.81
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate (CID 2204483) is (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate is O=C(OCc1c(F)cccc1Cl)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate?
The InChIKey is UFQCYLJTZLBFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFO2/c22-18-12-7-13-19(23)17(18)14-25-21(24)20(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,20H,14H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate?
(2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate has a molecular weight of 354.81 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2,2-diphenylacetate is sourced from PubChem (CID 2204483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).