(2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate

C12H6F5NO2 — CID 8549709

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCc1c(F)c(F)c(F)c(F)c1F)c1ccc[nH]1
InChIInChI=1S/C12H6F5NO2/c13-7-5(8(14)10(16)11(17)9(7)15)4-20-12(19)6-2-1-3-18-6/h1-3,18H,4H2
InChIKeyLNIPFXAITSIWJC-UHFFFAOYSA-N
MW291.17 g/mol
LogP3.07
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate

(2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate (PubChem CID 8549709) has the molecular formula C12H6F5NO2 and a molecular weight of 291.17 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate
PubChem CID8549709
Molecular FormulaC12H6F5NO2
Molecular Weight291.17 g/mol
Exact Mass291.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate
SMILESO=C(OCc1c(F)c(F)c(F)c(F)c1F)c1ccc[nH]1
InChIInChI=1S/C12H6F5NO2/c13-7-5(8(14)10(16)11(17)9(7)15)4-20-12(19)6-2-1-3-18-6/h1-3,18H,4H2
InChIKeyLNIPFXAITSIWJC-UHFFFAOYSA-N
XLogP3.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl 1H-pyrrole-2-carboxylate
CID 8543754
(4-fluorophenyl) 1H-pyrrole-2-carboxylate
CID 137320425
(4,4-difluoro-3-methylbut-3-enyl) 1H-pyrrole-2-carboxylate
CID 69182592
(3-methyloxetan-3-yl)methyl 1H-pyrrole-2-carboxylate
CID 165176051
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544807
2-(1,3-dioxoisoindol-2-yl)ethyl 1H-pyrrole-2-carboxylate
CID 8543795
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91742427
(2,3,4,5,6-pentafluorophenyl)methyl 4-acetamidobenzoate
CID 7957966
(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91743056
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dihydroxybenzoate
CID 7870759

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate (CID 8549709) is (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate is O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1ccc[nH]1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate?
The InChIKey is LNIPFXAITSIWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5NO2/c13-7-5(8(14)10(16)11(17)9(7)15)4-20-12(19)6-2-1-3-18-6/h1-3,18H,4H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate?
(2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate has a molecular weight of 291.17 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8549709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).