2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol

C12H18F3NO2 — CID 103034934

IUPAC2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol
SMILESCOC(C)(C)CCn1ccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C12H18F3NO2/c1-11(2,18-3)5-7-16-6-4-9(8-16)10(17)12(13,14)15/h4,6,8,10,17H,5,7H2,1-3H3
InChIKeyNCQCOPHCGIWUOF-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.90
Rot. Bonds5

About 2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol

2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol (PubChem CID 103034934) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol
PubChem CID103034934
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol
SMILESCOC(C)(C)CCn1ccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C12H18F3NO2/c1-11(2,18-3)5-7-16-6-4-9(8-16)10(17)12(13,14)15/h4,6,8,10,17H,5,7H2,1-3H3
InChIKeyNCQCOPHCGIWUOF-UHFFFAOYSA-N
XLogP2.90
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol (CID 103034934) is 2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol is COC(C)(C)CCn1ccc(C(O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol?
The InChIKey is NCQCOPHCGIWUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-11(2,18-3)5-7-16-6-4-9(8-16)10(17)12(13,14)15/h4,6,8,10,17H,5,7H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol?
2,2,2-trifluoro-1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol has a molecular weight of 265.27 g/mol, XLogP of 2.90, 5 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-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanol is sourced from PubChem (CID 103034934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).