ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate

C10H8F7NO2 — CID 71502097

IUPACethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C10H8F7NO2/c1-2-20-7(19)5-3-4-6(18-5)8(11,12)9(13,14)10(15,16)17/h3-4,18H,2H2,1H3
InChIKeyPQXDWZFFXZFVIS-UHFFFAOYSA-N
MW307.17 g/mol
LogP3.48
Rot. Bonds4

About ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate

ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate (PubChem CID 71502097) has the molecular formula C10H8F7NO2 and a molecular weight of 307.17 g/mol. Its IUPAC name is ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate
PubChem CID71502097
Molecular FormulaC10H8F7NO2
Molecular Weight307.17 g/mol
Exact Mass307.04
IUPAC Nameethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C10H8F7NO2/c1-2-20-7(19)5-3-4-6(18-5)8(11,12)9(13,14)10(15,16)17/h3-4,18H,2H2,1H3
InChIKeyPQXDWZFFXZFVIS-UHFFFAOYSA-N
XLogP3.48
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate
CID 852479
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid
CID 69298210
ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,2,4-oxadiazole-3-carboxylate
CID 102283407
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate (CID 71502097) is ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)F)[nH]1.
What is the InChIKey of ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate?
The InChIKey is PQXDWZFFXZFVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F7NO2/c1-2-20-7(19)5-3-4-6(18-5)8(11,12)9(13,14)10(15,16)17/h3-4,18H,2H2,1H3.
What are the key properties of ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate?
ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 307.17 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71502097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).