1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone

C9H6F7NO — CID 14238363

IUPAC1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F7NO/c1-4(18)5-2-17-3-6(5)7(10,11)8(12,13)9(14,15)16/h2-3,17H,1H3
InChIKeyBWOZUJHCNZSSLZ-UHFFFAOYSA-N
MW277.14 g/mol
LogP3.51
Rot. Bonds3

About 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone

1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 14238363) has the molecular formula C9H6F7NO and a molecular weight of 277.14 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone
PubChem CID14238363
Molecular FormulaC9H6F7NO
Molecular Weight277.14 g/mol
Exact Mass277.03
IUPAC Name1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F7NO/c1-4(18)5-2-17-3-6(5)7(10,11)8(12,13)9(14,15)16/h2-3,17H,1H3
InChIKeyBWOZUJHCNZSSLZ-UHFFFAOYSA-N
XLogP3.51
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone (CID 14238363) is 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]cc1C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is BWOZUJHCNZSSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F7NO/c1-4(18)5-2-17-3-6(5)7(10,11)8(12,13)9(14,15)16/h2-3,17H,1H3.
What are the key properties of 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone?
1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 277.14 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 14238363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).