methyl 5-ethynyl-2,3-difluorobenzoate

C10H6F2O2 — CID 167715251

IUPACmethyl 5-ethynyl-2,3-difluorobenzoate
SMILESC#Cc1cc(F)c(F)c(C(=O)OC)c1
InChIInChI=1S/C10H6F2O2/c1-3-6-4-7(10(13)14-2)9(12)8(11)5-6/h1,4-5H,2H3
InChIKeyCGTNGAHPHZBVKJ-UHFFFAOYSA-N
MW196.15 g/mol
LogP1.73
Rot. Bonds1

About methyl 5-ethynyl-2,3-difluorobenzoate

methyl 5-ethynyl-2,3-difluorobenzoate (PubChem CID 167715251) has the molecular formula C10H6F2O2 and a molecular weight of 196.15 g/mol. Its IUPAC name is methyl 5-ethynyl-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-ethynyl-2,3-difluorobenzoate
PubChem CID167715251
Molecular FormulaC10H6F2O2
Molecular Weight196.15 g/mol
Exact Mass196.03
IUPAC Namemethyl 5-ethynyl-2,3-difluorobenzoate
SMILESC#Cc1cc(F)c(F)c(C(=O)OC)c1
InChIInChI=1S/C10H6F2O2/c1-3-6-4-7(10(13)14-2)9(12)8(11)5-6/h1,4-5H,2H3
InChIKeyCGTNGAHPHZBVKJ-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 51.73
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-5-ethynylbenzoate
CID 86595910
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 5-ethynyl-2-methylpyridine-3-carboxylate
CID 129138244
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate
CID 118078399
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
methyl 5-cyano-3-fluoro-2-nitrobenzoate
CID 134647283
methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate
CID 117333559

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethynyl-2,3-difluorobenzoate?
The IUPAC name of methyl 5-ethynyl-2,3-difluorobenzoate (CID 167715251) is methyl 5-ethynyl-2,3-difluorobenzoate.
What is the SMILES notation for methyl 5-ethynyl-2,3-difluorobenzoate?
The canonical SMILES for methyl 5-ethynyl-2,3-difluorobenzoate is C#Cc1cc(F)c(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-ethynyl-2,3-difluorobenzoate?
The InChIKey is CGTNGAHPHZBVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2O2/c1-3-6-4-7(10(13)14-2)9(12)8(11)5-6/h1,4-5H,2H3.
What are the key properties of methyl 5-ethynyl-2,3-difluorobenzoate?
methyl 5-ethynyl-2,3-difluorobenzoate has a molecular weight of 196.15 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethynyl-2,3-difluorobenzoate is sourced from PubChem (CID 167715251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).