(3,4-difluorophenyl) 2,6-dichlorobenzoate

C13H6Cl2F2O2 — CID 54207738

IUPAC(3,4-difluorophenyl) 2,6-dichlorobenzoate
SMILESO=C(Oc1ccc(F)c(F)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H6Cl2F2O2/c14-8-2-1-3-9(15)12(8)13(18)19-7-4-5-10(16)11(17)6-7/h1-6H
InChIKeyPTSLQGSNQPTBCO-UHFFFAOYSA-N
MW303.09 g/mol
LogP4.49
Rot. Bonds2

About (3,4-difluorophenyl) 2,6-dichlorobenzoate

(3,4-difluorophenyl) 2,6-dichlorobenzoate (PubChem CID 54207738) has the molecular formula C13H6Cl2F2O2 and a molecular weight of 303.09 g/mol. Its IUPAC name is (3,4-difluorophenyl) 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 2,6-dichlorobenzoate
PubChem CID54207738
Molecular FormulaC13H6Cl2F2O2
Molecular Weight303.09 g/mol
Exact Mass301.97
IUPAC Name(3,4-difluorophenyl) 2,6-dichlorobenzoate
SMILESO=C(Oc1ccc(F)c(F)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H6Cl2F2O2/c14-8-2-1-3-9(15)12(8)13(18)19-7-4-5-10(16)11(17)6-7/h1-6H
InChIKeyPTSLQGSNQPTBCO-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.09
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid
CID 21088114
(4-benzoylphenyl) 2-chloro-6-fluorobenzoate
CID 2678926
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate
CID 3383477
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
[4-chloro-2-[5-chloro-2-(2,6-dichlorobenzoyl)oxyphenyl]sulfanylphenyl] 2,6-dichlorobenzoate
CID 2774295
bis(3,4-difluorophenyl) propanedioate
CID 90195185
[4-(1,3-dithiolan-2-yl)phenyl] 2-chloro-6-fluorobenzoate
CID 2743351
(3,4-difluorophenyl) 3-aminopropanoate
CID 82112405
(4-chlorophenyl) 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730943
(2,6-dichlorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561133
(2,3-dichlorophenyl) 3,4-difluorobenzoate
CID 91717059

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 2,6-dichlorobenzoate?
The IUPAC name of (3,4-difluorophenyl) 2,6-dichlorobenzoate (CID 54207738) is (3,4-difluorophenyl) 2,6-dichlorobenzoate.
What is the SMILES notation for (3,4-difluorophenyl) 2,6-dichlorobenzoate?
The canonical SMILES for (3,4-difluorophenyl) 2,6-dichlorobenzoate is O=C(Oc1ccc(F)c(F)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of (3,4-difluorophenyl) 2,6-dichlorobenzoate?
The InChIKey is PTSLQGSNQPTBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F2O2/c14-8-2-1-3-9(15)12(8)13(18)19-7-4-5-10(16)11(17)6-7/h1-6H.
What are the key properties of (3,4-difluorophenyl) 2,6-dichlorobenzoate?
(3,4-difluorophenyl) 2,6-dichlorobenzoate has a molecular weight of 303.09 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 2,6-dichlorobenzoate is sourced from PubChem (CID 54207738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).