3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate

C7H6F3N2O- — CID 76708093

IUPAC3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate
SMILESCn1ccnc1C=C([O-])C(F)(F)F
InChIInChI=1S/C7H7F3N2O/c1-12-3-2-11-6(12)4-5(13)7(8,9)10/h2-4,13H,1H3/p-1
InChIKeyKANNFEHWNFBAAS-UHFFFAOYSA-M
MW191.13 g/mol
LogP0.68
Rot. Bonds1

About 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate

3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate (PubChem CID 76708093) has the molecular formula C7H6F3N2O- and a molecular weight of 191.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate
PubChem CID76708093
Molecular FormulaC7H6F3N2O-
Molecular Weight191.13 g/mol
Exact Mass191.04
IUPAC Name3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate
SMILESCn1ccnc1C=C([O-])C(F)(F)F
InChIInChI=1S/C7H7F3N2O/c1-12-3-2-11-6(12)4-5(13)7(8,9)10/h2-4,13H,1H3/p-1
InChIKeyKANNFEHWNFBAAS-UHFFFAOYSA-M
XLogP0.68
TPSA40.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.13
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate?
The IUPAC name of 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate (CID 76708093) is 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate.
What is the SMILES notation for 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate?
The canonical SMILES for 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate is Cn1ccnc1C=C([O-])C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate?
The InChIKey is KANNFEHWNFBAAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7F3N2O/c1-12-3-2-11-6(12)4-5(13)7(8,9)10/h2-4,13H,1H3/p-1.
What are the key properties of 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate?
3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate has a molecular weight of 191.13 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(1-methylimidazol-2-yl)prop-1-en-2-olate is sourced from PubChem (CID 76708093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).