methyl 2-chloro-5-ethynyl-4-fluorobenzoate

C10H6ClFO2 — CID 86032898

IUPACmethyl 2-chloro-5-ethynyl-4-fluorobenzoate
SMILESC#Cc1cc(C(=O)OC)c(Cl)cc1F
InChIInChI=1S/C10H6ClFO2/c1-3-6-4-7(10(13)14-2)8(11)5-9(6)12/h1,4-5H,2H3
InChIKeyGFCOSPWJKKRJDG-UHFFFAOYSA-N
MW212.61 g/mol
LogP2.25
Rot. Bonds1

About methyl 2-chloro-5-ethynyl-4-fluorobenzoate

methyl 2-chloro-5-ethynyl-4-fluorobenzoate (PubChem CID 86032898) has the molecular formula C10H6ClFO2 and a molecular weight of 212.61 g/mol. Its IUPAC name is methyl 2-chloro-5-ethynyl-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-ethynyl-4-fluorobenzoate
PubChem CID86032898
Molecular FormulaC10H6ClFO2
Molecular Weight212.61 g/mol
Exact Mass212.00
IUPAC Namemethyl 2-chloro-5-ethynyl-4-fluorobenzoate
SMILESC#Cc1cc(C(=O)OC)c(Cl)cc1F
InChIInChI=1S/C10H6ClFO2/c1-3-6-4-7(10(13)14-2)8(11)5-9(6)12/h1,4-5H,2H3
InChIKeyGFCOSPWJKKRJDG-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.61
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-fluoro-5-hydrazinylbenzoate;hydrochloride
CID 57422994
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 5-ethynyl-2,3-difluorobenzoate
CID 167715251
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
methyl 2-amino-5-ethynyl-4-methylbenzoate
CID 58532876
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-ethynyl-4-fluorobenzoate?
The IUPAC name of methyl 2-chloro-5-ethynyl-4-fluorobenzoate (CID 86032898) is methyl 2-chloro-5-ethynyl-4-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-5-ethynyl-4-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-5-ethynyl-4-fluorobenzoate is C#Cc1cc(C(=O)OC)c(Cl)cc1F.
What is the InChIKey of methyl 2-chloro-5-ethynyl-4-fluorobenzoate?
The InChIKey is GFCOSPWJKKRJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFO2/c1-3-6-4-7(10(13)14-2)8(11)5-9(6)12/h1,4-5H,2H3.
What are the key properties of methyl 2-chloro-5-ethynyl-4-fluorobenzoate?
methyl 2-chloro-5-ethynyl-4-fluorobenzoate has a molecular weight of 212.61 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-ethynyl-4-fluorobenzoate is sourced from PubChem (CID 86032898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).