methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate

C12H9F3O2 — CID 86712711

IUPACmethyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate
SMILESC#Cc1ccc(C(F)(F)F)cc1CC(=O)OC
InChIInChI=1S/C12H9F3O2/c1-3-8-4-5-10(12(13,14)15)6-9(8)7-11(16)17-2/h1,4-6H,7H2,2H3
InChIKeyVPIJJPOGRDNUMF-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.40
Rot. Bonds2

About methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate

methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate (PubChem CID 86712711) has the molecular formula C12H9F3O2 and a molecular weight of 242.20 g/mol. Its IUPAC name is methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate
PubChem CID86712711
Molecular FormulaC12H9F3O2
Molecular Weight242.20 g/mol
Exact Mass242.06
IUPAC Namemethyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate
SMILESC#Cc1ccc(C(F)(F)F)cc1CC(=O)OC
InChIInChI=1S/C12H9F3O2/c1-3-8-4-5-10(12(13,14)15)6-9(8)7-11(16)17-2/h1,4-6H,7H2,2H3
InChIKeyVPIJJPOGRDNUMF-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.40
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-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
methyl 2-[2-nitroso-4-(trifluoromethyl)phenyl]acetate
CID 142259735
methyl 2-[2-(trifluoromethoxy)-4-(trifluoromethyl)phenyl]acetate
CID 170999571
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
CID 138985776
2-[2-(methoxymethyl)-5-(trifluoromethyl)phenyl]acetic acid
CID 91883910
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
methyl 2-[4-methyl-7-(trifluoromethyl)quinolin-2-yl]acetate
CID 82575136
methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097366
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate (CID 86712711) is methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate is C#Cc1ccc(C(F)(F)F)cc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is VPIJJPOGRDNUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2/c1-3-8-4-5-10(12(13,14)15)6-9(8)7-11(16)17-2/h1,4-6H,7H2,2H3.
What are the key properties of methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate?
methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 242.20 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 86712711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).