ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate

C11H10F3NO2 — CID 14370787

IUPACethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESC#CCn1cc(C(=O)OCC)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2/c1-3-5-15-6-8(10(16)17-4-2)9(7-15)11(12,13)14/h1,6-7H,4-5H2,2H3
InChIKeyDZFZMTHEGQIONY-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.32
Rot. Bonds3

About ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate

ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 14370787) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID14370787
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Nameethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESC#CCn1cc(C(=O)OCC)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO2/c1-3-5-15-6-8(10(16)17-4-2)9(7-15)11(12,13)14/h1,6-7H,4-5H2,2H3
InChIKeyDZFZMTHEGQIONY-UHFFFAOYSA-N
XLogP2.32
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
1-but-3-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 63655873
ethyl 2-isocyanato-3-(trifluoromethyl)benzoate
CID 150058107
triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
CID 175190937
ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934970
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
CID 134633384
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225
diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate
CID 101341285
ethyl 1-[4-ethoxycarbonyl-3-(methoxymethoxy)phenyl]-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 59477795
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
ethyl 2-cyano-5-hydroxy-3-(trifluoromethyl)benzoate
CID 134644801

Frequently Asked Questions

What is the IUPAC name of ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 14370787) is ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate is C#CCn1cc(C(=O)OCC)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is DZFZMTHEGQIONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-3-5-15-6-8(10(16)17-4-2)9(7-15)11(12,13)14/h1,6-7H,4-5H2,2H3.
What are the key properties of ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 245.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 14370787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).