ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate

C12H10F2O2 — CID 107514271

IUPACethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(C)c(F)c1F
InChIInChI=1S/C12H10F2O2/c1-3-16-10(15)7-6-9-5-4-8(2)11(13)12(9)14/h4-5H,3H2,1-2H3
InChIKeyLXEBOVNEAHMNQV-UHFFFAOYSA-N
MW224.21 g/mol
LogP2.19
Rot. Bonds1

About ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate

ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate (PubChem CID 107514271) has the molecular formula C12H10F2O2 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate
PubChem CID107514271
Molecular FormulaC12H10F2O2
Molecular Weight224.21 g/mol
Exact Mass224.06
IUPAC Nameethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(C)c(F)c1F
InChIInChI=1S/C12H10F2O2/c1-3-16-10(15)7-6-9-5-4-8(2)11(13)12(9)14/h4-5H,3H2,1-2H3
InChIKeyLXEBOVNEAHMNQV-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 52.19
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

ethyl 3-(4-hydroxy-2-methylphenyl)prop-2-ynoate
CID 165451931
ethyl 3-(3-fluoro-4-methoxy-2-propylphenyl)prop-2-ynoate
CID 58566534
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
CID 165458923
ethyl 3-(4-tert-butyl-2-hydroxyphenyl)prop-2-ynoate
CID 15937351
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864
ethyl 3-(2-fluoro-6-hydroxyphenyl)prop-2-ynoate
CID 165451928
ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176
ethyl 3-(5-fluoro-3-methyl-2-pyridinyl)prop-2-ynoate
CID 122242835
ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
CID 67099338
ethyl 3-(2-methoxy-3-pyridinyl)prop-2-ynoate
CID 130543278

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate (CID 107514271) is ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate is CCOC(=O)C#Cc1ccc(C)c(F)c1F.
What is the InChIKey of ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate?
The InChIKey is LXEBOVNEAHMNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O2/c1-3-16-10(15)7-6-9-5-4-8(2)11(13)12(9)14/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate?
ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate has a molecular weight of 224.21 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-difluoro-4-methylphenyl)prop-2-ynoate is sourced from PubChem (CID 107514271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).