2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol

C12H7F14NO2 — CID 18694739

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol
SMILESOC(c1ccc(C(O)C(F)(F)C(F)(F)C(F)(F)F)[nH]1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F14NO2/c13-7(14,9(17,18)11(21,22)23)5(28)3-1-2-4(27-3)6(29)8(15,16)10(19,20)12(24,25)26/h1-2,5-6,27-29H
InChIKeyUVCRJLSPFRGCQD-UHFFFAOYSA-N
MW463.17 g/mol
LogP4.75
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol

2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol (PubChem CID 18694739) has the molecular formula C12H7F14NO2 and a molecular weight of 463.17 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol
PubChem CID18694739
Molecular FormulaC12H7F14NO2
Molecular Weight463.17 g/mol
Exact Mass463.03
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol
SMILESOC(c1ccc(C(O)C(F)(F)C(F)(F)C(F)(F)F)[nH]1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F14NO2/c13-7(14,9(17,18)11(21,22)23)5(28)3-1-2-4(27-3)6(29)8(15,16)10(19,20)12(24,25)26/h1-2,5-6,27-29H
InChIKeyUVCRJLSPFRGCQD-UHFFFAOYSA-N
XLogP4.75
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.17
LogP ≤ 54.75
H-Bond Donors ≤ 53
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-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol (CID 18694739) is 2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol is OC(c1ccc(C(O)C(F)(F)C(F)(F)C(F)(F)F)[nH]1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol?
The InChIKey is UVCRJLSPFRGCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F14NO2/c13-7(14,9(17,18)11(21,22)23)5(28)3-1-2-4(27-3)6(29)8(15,16)10(19,20)12(24,25)26/h1-2,5-6,27-29H.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol?
2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol has a molecular weight of 463.17 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[5-(2,2,3,3,4,4,4-heptafluoro-1-hydroxybutyl)-1H-pyrrol-2-yl]butan-1-ol is sourced from PubChem (CID 18694739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).