(2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate

C9H5Cl3F2O2 — CID 91723365

IUPAC(2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1c(Cl)cccc1Cl)C(F)(F)Cl
InChIInChI=1S/C9H5Cl3F2O2/c10-6-2-1-3-7(11)5(6)4-16-8(15)9(12,13)14/h1-3H,4H2
InChIKeyIVRZECUYWGNZJE-UHFFFAOYSA-N
MW289.49 g/mol
LogP3.87
Rot. Bonds3

About (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate

(2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate (PubChem CID 91723365) has the molecular formula C9H5Cl3F2O2 and a molecular weight of 289.49 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate
PubChem CID91723365
Molecular FormulaC9H5Cl3F2O2
Molecular Weight289.49 g/mol
Exact Mass287.93
IUPAC Name(2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1c(Cl)cccc1Cl)C(F)(F)Cl
InChIInChI=1S/C9H5Cl3F2O2/c10-6-2-1-3-7(11)5(6)4-16-8(15)9(12,13)14/h1-3H,4H2
InChIKeyIVRZECUYWGNZJE-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 53.87
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 (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate (CID 91723365) is (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate is O=C(OCc1c(Cl)cccc1Cl)C(F)(F)Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate?
The InChIKey is IVRZECUYWGNZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3F2O2/c10-6-2-1-3-7(11)5(6)4-16-8(15)9(12,13)14/h1-3H,4H2.
What are the key properties of (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate?
(2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate has a molecular weight of 289.49 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 91723365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).