2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone

C12H16F3NO2 — CID 107705749

IUPAC2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone
SMILESO=C(c1ccn(CCCCCCO)c1)C(F)(F)F
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)11(18)10-5-7-16(9-10)6-3-1-2-4-8-17/h5,7,9,17H,1-4,6,8H2
InChIKeyXKXLZYIZZUCCIG-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.79
Rot. Bonds7

About 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone

2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone (PubChem CID 107705749) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone
PubChem CID107705749
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone
SMILESO=C(c1ccn(CCCCCCO)c1)C(F)(F)F
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)11(18)10-5-7-16(9-10)6-3-1-2-4-8-17/h5,7,9,17H,1-4,6,8H2
InChIKeyXKXLZYIZZUCCIG-UHFFFAOYSA-N
XLogP2.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone (CID 107705749) is 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone is O=C(c1ccn(CCCCCCO)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone?
The InChIKey is XKXLZYIZZUCCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c13-12(14,15)11(18)10-5-7-16(9-10)6-3-1-2-4-8-17/h5,7,9,17H,1-4,6,8H2.
What are the key properties of 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone?
2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone has a molecular weight of 263.26 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 107705749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).