methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate

C8H9F3N2O2 — CID 139451175

IUPACmethyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O2/c1-15-7(14)6-4-13(5-12-6)3-2-8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyCMVPDGIATIMPQW-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.62
Rot. Bonds3

About methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate

methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate (PubChem CID 139451175) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate
PubChem CID139451175
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Namemethyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O2/c1-15-7(14)6-4-13(5-12-6)3-2-8(9,10)11/h4-5H,2-3H2,1H3
InChIKeyCMVPDGIATIMPQW-UHFFFAOYSA-N
XLogP1.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate?
The IUPAC name of methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate (CID 139451175) is methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate is COC(=O)c1cn(CCC(F)(F)F)cn1.
What is the InChIKey of methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate?
The InChIKey is CMVPDGIATIMPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-15-7(14)6-4-13(5-12-6)3-2-8(9,10)11/h4-5H,2-3H2,1H3.
What are the key properties of methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate?
methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3,3-trifluoropropyl)imidazole-4-carboxylate is sourced from PubChem (CID 139451175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).