methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride

C7H9ClF3NO2 — CID 68686282

IUPACmethyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)C1C=C(C(F)(F)F)CN1.Cl
InChIInChI=1S/C7H8F3NO2.ClH/c1-13-6(12)5-2-4(3-11-5)7(8,9)10;/h2,5,11H,3H2,1H3;1H
InChIKeyBWDMBBDWMDCQNS-UHFFFAOYSA-N
MW231.60 g/mol
LogP1.04
Rot. Bonds1

About methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride

methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 68686282) has the molecular formula C7H9ClF3NO2 and a molecular weight of 231.60 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID68686282
Molecular FormulaC7H9ClF3NO2
Molecular Weight231.60 g/mol
Exact Mass231.03
IUPAC Namemethyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)C1C=C(C(F)(F)F)CN1.Cl
InChIInChI=1S/C7H8F3NO2.ClH/c1-13-6(12)5-2-4(3-11-5)7(8,9)10;/h2,5,11H,3H2,1H3;1H
InChIKeyBWDMBBDWMDCQNS-UHFFFAOYSA-N
XLogP1.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.60
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride (CID 68686282) is methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride is COC(=O)C1C=C(C(F)(F)F)CN1.Cl.
What is the InChIKey of methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is BWDMBBDWMDCQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO2.ClH/c1-13-6(12)5-2-4(3-11-5)7(8,9)10;/h2,5,11H,3H2,1H3;1H.
What are the key properties of methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride?
methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 231.60 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 68686282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).