methyl 3,5-dichloro-2,4,6-trifluorobenzoate

C8H3Cl2F3O2 — CID 46311125

IUPACmethyl 3,5-dichloro-2,4,6-trifluorobenzoate
SMILESCOC(=O)c1c(F)c(Cl)c(F)c(Cl)c1F
InChIInChI=1S/C8H3Cl2F3O2/c1-15-8(14)2-5(11)3(9)7(13)4(10)6(2)12/h1H3
InChIKeyDIWGOHKVXAQRLI-UHFFFAOYSA-N
MW259.01 g/mol
LogP3.20
Rot. Bonds1

About methyl 3,5-dichloro-2,4,6-trifluorobenzoate

methyl 3,5-dichloro-2,4,6-trifluorobenzoate (PubChem CID 46311125) has the molecular formula C8H3Cl2F3O2 and a molecular weight of 259.01 g/mol. Its IUPAC name is methyl 3,5-dichloro-2,4,6-trifluorobenzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-2,4,6-trifluorobenzoate
PubChem CID46311125
Molecular FormulaC8H3Cl2F3O2
Molecular Weight259.01 g/mol
Exact Mass257.95
IUPAC Namemethyl 3,5-dichloro-2,4,6-trifluorobenzoate
SMILESCOC(=O)c1c(F)c(Cl)c(F)c(Cl)c1F
InChIInChI=1S/C8H3Cl2F3O2/c1-15-8(14)2-5(11)3(9)7(13)4(10)6(2)12/h1H3
InChIKeyDIWGOHKVXAQRLI-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.01
LogP ≤ 53.20
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-2,4,6-trifluorobenzoate?
The IUPAC name of methyl 3,5-dichloro-2,4,6-trifluorobenzoate (CID 46311125) is methyl 3,5-dichloro-2,4,6-trifluorobenzoate.
What is the SMILES notation for methyl 3,5-dichloro-2,4,6-trifluorobenzoate?
The canonical SMILES for methyl 3,5-dichloro-2,4,6-trifluorobenzoate is COC(=O)c1c(F)c(Cl)c(F)c(Cl)c1F.
What is the InChIKey of methyl 3,5-dichloro-2,4,6-trifluorobenzoate?
The InChIKey is DIWGOHKVXAQRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F3O2/c1-15-8(14)2-5(11)3(9)7(13)4(10)6(2)12/h1H3.
What are the key properties of methyl 3,5-dichloro-2,4,6-trifluorobenzoate?
methyl 3,5-dichloro-2,4,6-trifluorobenzoate has a molecular weight of 259.01 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-2,4,6-trifluorobenzoate is sourced from PubChem (CID 46311125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).