2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate

C10H8F7NO2 — CID 10733507

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate
SMILESO=C(Cc1cc[nH]c1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F7NO2/c11-8(12,9(13,14)10(15,16)17)5-20-7(19)3-6-1-2-18-4-6/h1-2,4,18H,3,5H2
InChIKeyXDHGKCTUVULFFT-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.93
Rot. Bonds5

About 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate

2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate (PubChem CID 10733507) has the molecular formula C10H8F7NO2 and a molecular weight of 307.17 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate
PubChem CID10733507
Molecular FormulaC10H8F7NO2
Molecular Weight307.17 g/mol
Exact Mass307.04
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate
SMILESO=C(Cc1cc[nH]c1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F7NO2/c11-8(12,9(13,14)10(15,16)17)5-20-7(19)3-6-1-2-18-4-6/h1-2,4,18H,3,5H2
InChIKeyXDHGKCTUVULFFT-UHFFFAOYSA-N
XLogP2.93
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate (CID 10733507) is 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate is O=C(Cc1cc[nH]c1)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate?
The InChIKey is XDHGKCTUVULFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F7NO2/c11-8(12,9(13,14)10(15,16)17)5-20-7(19)3-6-1-2-18-4-6/h1-2,4,18H,3,5H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate has a molecular weight of 307.17 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2-(1H-pyrrol-3-yl)acetate is sourced from PubChem (CID 10733507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).