tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate

C42H22F52N2O4 — CID 139187173

IUPACtert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.CC(C)(C)OC(=O)n1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/2C21H11F26NO2/c2*1-9(2,3)50-8(49)48-4-6(10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)7(5-48)11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h2*4-5H,1-3H3
InChIKeyQNXYTTYBUYUISQ-UHFFFAOYSA-N
MW1606.54 g/mol
LogP21.32
Rot. Bonds20

About tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate

tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate (PubChem CID 139187173) has the molecular formula C42H22F52N2O4 and a molecular weight of 1606.54 g/mol. Its IUPAC name is tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate
PubChem CID139187173
Molecular FormulaC42H22F52N2O4
Molecular Weight1606.54 g/mol
Exact Mass1606.07
IUPAC Nametert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.CC(C)(C)OC(=O)n1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/2C21H11F26NO2/c2*1-9(2,3)50-8(49)48-4-6(10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)7(5-48)11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h2*4-5H,1-3H3
InChIKeyQNXYTTYBUYUISQ-UHFFFAOYSA-N
XLogP21.32
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001606.54
LogP ≤ 521.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
tert-butyl 5-hydroxy-4,5-dihydroisoindole-2-carboxylate
CID 10879087
tert-butyl 1H-pyrrolo[3,4-b]pyrrole-5-carboxylate
CID 141185155
tert-butyl 5-ethenyl-6-fluoroisoindole-2-carboxylate
CID 166694014
tert-butyl 5-(4-fluorophenyl)isoindole-2-carboxylate
CID 155273031
tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
CID 10821751
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid
CID 18450544
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoic acid
CID 22465882
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate (CID 139187173) is tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.CC(C)(C)OC(=O)n1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate?
The InChIKey is QNXYTTYBUYUISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H11F26NO2/c2*1-9(2,3)50-8(49)48-4-6(10(22,23)12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)7(5-48)11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h2*4-5H,1-3H3.
What are the key properties of tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate?
tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate has a molecular weight of 1606.54 g/mol, XLogP of 21.32, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-1-carboxylate is sourced from PubChem (CID 139187173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).