methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate

C7H8F3NO2 — CID 68686285

IUPACmethyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C(C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO2/c1-13-6(12)11-3-2-5(4-11)7(8,9)10/h2H,3-4H2,1H3
InChIKeyDVCGXZLXQFRWDW-UHFFFAOYSA-N
MW195.14 g/mol
LogP1.56
Rot. Bonds

About methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate

methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 68686285) has the molecular formula C7H8F3NO2 and a molecular weight of 195.14 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID68686285
Molecular FormulaC7H8F3NO2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Namemethyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1CC=C(C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO2/c1-13-6(12)11-3-2-5(4-11)7(8,9)10/h2H,3-4H2,1H3
InChIKeyDVCGXZLXQFRWDW-UHFFFAOYSA-N
XLogP1.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate (CID 68686285) is methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate is COC(=O)N1CC=C(C(F)(F)F)C1.
What is the InChIKey of methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is DVCGXZLXQFRWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO2/c1-13-6(12)11-3-2-5(4-11)7(8,9)10/h2H,3-4H2,1H3.
What are the key properties of methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate?
methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 195.14 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 68686285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).