(2,4-dichloro-3,5,6-trifluorophenyl) benzoate

C13H5Cl2F3O2 — CID 101075764

IUPAC(2,4-dichloro-3,5,6-trifluorophenyl) benzoate
SMILESO=C(Oc1c(F)c(F)c(Cl)c(F)c1Cl)c1ccccc1
InChIInChI=1S/C13H5Cl2F3O2/c14-7-9(16)8(15)12(11(18)10(7)17)20-13(19)6-4-2-1-3-5-6/h1-5H
InChIKeyZNBUUAAVWHIREG-UHFFFAOYSA-N
MW321.08 g/mol
LogP4.63
Rot. Bonds2

About (2,4-dichloro-3,5,6-trifluorophenyl) benzoate

(2,4-dichloro-3,5,6-trifluorophenyl) benzoate (PubChem CID 101075764) has the molecular formula C13H5Cl2F3O2 and a molecular weight of 321.08 g/mol. Its IUPAC name is (2,4-dichloro-3,5,6-trifluorophenyl) benzoate.

Molecular Properties

Compound Name(2,4-dichloro-3,5,6-trifluorophenyl) benzoate
PubChem CID101075764
Molecular FormulaC13H5Cl2F3O2
Molecular Weight321.08 g/mol
Exact Mass319.96
IUPAC Name(2,4-dichloro-3,5,6-trifluorophenyl) benzoate
SMILESO=C(Oc1c(F)c(F)c(Cl)c(F)c1Cl)c1ccccc1
InChIInChI=1S/C13H5Cl2F3O2/c14-7-9(16)8(15)12(11(18)10(7)17)20-13(19)6-4-2-1-3-5-6/h1-5H
InChIKeyZNBUUAAVWHIREG-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.08
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
(3,5-dichloro-2,6-dimethyl-4-pyridinyl) benzoate
CID 569567
(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate
CID 89011726
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
(4-amino-2,3-difluorophenyl) benzoate
CID 165356744
(2,3-dichloro-5,6-dicyano-4-hydroxyphenyl) benzoate
CID 90349965
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
(2,4,6-tribromophenyl) benzoate
CID 13070430
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3,5,6-trifluorophenyl) benzoate?
The IUPAC name of (2,4-dichloro-3,5,6-trifluorophenyl) benzoate (CID 101075764) is (2,4-dichloro-3,5,6-trifluorophenyl) benzoate.
What is the SMILES notation for (2,4-dichloro-3,5,6-trifluorophenyl) benzoate?
The canonical SMILES for (2,4-dichloro-3,5,6-trifluorophenyl) benzoate is O=C(Oc1c(F)c(F)c(Cl)c(F)c1Cl)c1ccccc1.
What is the InChIKey of (2,4-dichloro-3,5,6-trifluorophenyl) benzoate?
The InChIKey is ZNBUUAAVWHIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F3O2/c14-7-9(16)8(15)12(11(18)10(7)17)20-13(19)6-4-2-1-3-5-6/h1-5H.
What are the key properties of (2,4-dichloro-3,5,6-trifluorophenyl) benzoate?
(2,4-dichloro-3,5,6-trifluorophenyl) benzoate has a molecular weight of 321.08 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3,5,6-trifluorophenyl) benzoate is sourced from PubChem (CID 101075764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).