methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate

C10H8F7NO2 — CID 21465630

IUPACmethyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)n1C
InChIInChI=1S/C10H8F7NO2/c1-18-5(7(19)20-2)3-4-6(18)8(11,9(12,13)14)10(15,16)17/h3-4H,1-2H3
InChIKeyUQZGAPASFDWXSQ-UHFFFAOYSA-N
MW307.17 g/mol
LogP3.10
Rot. Bonds2

About methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate

methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate (PubChem CID 21465630) has the molecular formula C10H8F7NO2 and a molecular weight of 307.17 g/mol. Its IUPAC name is methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate
PubChem CID21465630
Molecular FormulaC10H8F7NO2
Molecular Weight307.17 g/mol
Exact Mass307.04
IUPAC Namemethyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)n1C
InChIInChI=1S/C10H8F7NO2/c1-18-5(7(19)20-2)3-4-6(18)8(11,9(12,13)14)10(15,16)17/h3-4H,1-2H3
InChIKeyUQZGAPASFDWXSQ-UHFFFAOYSA-N
XLogP3.10
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate (CID 21465630) is methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)n1C.
What is the InChIKey of methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate?
The InChIKey is UQZGAPASFDWXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F7NO2/c1-18-5(7(19)20-2)3-4-6(18)8(11,9(12,13)14)10(15,16)17/h3-4H,1-2H3.
What are the key properties of methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate?
methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate has a molecular weight of 307.17 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 21465630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).