methyl 2,5-dichloro-3-fluoro-4-methylbenzoate

C9H7Cl2FO2 — CID 21298239

IUPACmethyl 2,5-dichloro-3-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(Cl)c(C)c(F)c1Cl
InChIInChI=1S/C9H7Cl2FO2/c1-4-6(10)3-5(9(13)14-2)7(11)8(4)12/h3H,1-2H3
InChIKeyPZVXXYXUUHFBFC-UHFFFAOYSA-N
MW237.06 g/mol
LogP3.23
Rot. Bonds1

About methyl 2,5-dichloro-3-fluoro-4-methylbenzoate

methyl 2,5-dichloro-3-fluoro-4-methylbenzoate (PubChem CID 21298239) has the molecular formula C9H7Cl2FO2 and a molecular weight of 237.06 g/mol. Its IUPAC name is methyl 2,5-dichloro-3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2,5-dichloro-3-fluoro-4-methylbenzoate
PubChem CID21298239
Molecular FormulaC9H7Cl2FO2
Molecular Weight237.06 g/mol
Exact Mass235.98
IUPAC Namemethyl 2,5-dichloro-3-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(Cl)c(C)c(F)c1Cl
InChIInChI=1S/C9H7Cl2FO2/c1-4-6(10)3-5(9(13)14-2)7(11)8(4)12/h3H,1-2H3
InChIKeyPZVXXYXUUHFBFC-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichloro-3-fluoro-4-methylbenzoate?
The IUPAC name of methyl 2,5-dichloro-3-fluoro-4-methylbenzoate (CID 21298239) is methyl 2,5-dichloro-3-fluoro-4-methylbenzoate.
What is the SMILES notation for methyl 2,5-dichloro-3-fluoro-4-methylbenzoate?
The canonical SMILES for methyl 2,5-dichloro-3-fluoro-4-methylbenzoate is COC(=O)c1cc(Cl)c(C)c(F)c1Cl.
What is the InChIKey of methyl 2,5-dichloro-3-fluoro-4-methylbenzoate?
The InChIKey is PZVXXYXUUHFBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2FO2/c1-4-6(10)3-5(9(13)14-2)7(11)8(4)12/h3H,1-2H3.
What are the key properties of methyl 2,5-dichloro-3-fluoro-4-methylbenzoate?
methyl 2,5-dichloro-3-fluoro-4-methylbenzoate has a molecular weight of 237.06 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichloro-3-fluoro-4-methylbenzoate is sourced from PubChem (CID 21298239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).