2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate

C9H5Cl2F2O2- — CID 171591337

IUPAC2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate
SMILESCc1ccc(Cl)c(Cl)c1C(F)(F)C(=O)[O-]
InChIInChI=1S/C9H6Cl2F2O2/c1-4-2-3-5(10)7(11)6(4)9(12,13)8(14)15/h2-3H,1H3,(H,14,15)/p-1
InChIKeyYXMBHPXYQLNASH-UHFFFAOYSA-M
MW254.04 g/mol
LogP2.14
Rot. Bonds2

About 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate

2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate (PubChem CID 171591337) has the molecular formula C9H5Cl2F2O2- and a molecular weight of 254.04 g/mol. Its IUPAC name is 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Name2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate
PubChem CID171591337
Molecular FormulaC9H5Cl2F2O2-
Molecular Weight254.04 g/mol
Exact Mass252.96
IUPAC Name2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate
SMILESCc1ccc(Cl)c(Cl)c1C(F)(F)C(=O)[O-]
InChIInChI=1S/C9H6Cl2F2O2/c1-4-2-3-5(10)7(11)6(4)9(12,13)8(14)15/h2-3H,1H3,(H,14,15)/p-1
InChIKeyYXMBHPXYQLNASH-UHFFFAOYSA-M
XLogP2.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.04
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate?
The IUPAC name of 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate (CID 171591337) is 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate.
What is the SMILES notation for 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate?
The canonical SMILES for 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate is Cc1ccc(Cl)c(Cl)c1C(F)(F)C(=O)[O-].
What is the InChIKey of 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate?
The InChIKey is YXMBHPXYQLNASH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6Cl2F2O2/c1-4-2-3-5(10)7(11)6(4)9(12,13)8(14)15/h2-3H,1H3,(H,14,15)/p-1.
What are the key properties of 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate?
2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate has a molecular weight of 254.04 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloro-6-methylphenyl)-2,2-difluoroacetate is sourced from PubChem (CID 171591337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).