methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate

C13H11F3O3 — CID 170470323

IUPACmethyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3O3/c1-18-11-7-9(4-3-5-12(17)19-2)6-10(8-11)13(14,15)16/h6-8H,5H2,1-2H3
InChIKeySSTWJHSBXOZBJN-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.63
Rot. Bonds2

About methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate

methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate (PubChem CID 170470323) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate
PubChem CID170470323
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Namemethyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(OC)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3O3/c1-18-11-7-9(4-3-5-12(17)19-2)6-10(8-11)13(14,15)16/h6-8H,5H2,1-2H3
InChIKeySSTWJHSBXOZBJN-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate (CID 170470323) is methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate is COC(=O)CC#Cc1cc(OC)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate?
The InChIKey is SSTWJHSBXOZBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3/c1-18-11-7-9(4-3-5-12(17)19-2)6-10(8-11)13(14,15)16/h6-8H,5H2,1-2H3.
What are the key properties of methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate?
methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate has a molecular weight of 272.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170470323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).