1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol

C12H18F3NO — CID 3500471

IUPAC1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
SMILESCc1cc(C(O)C(F)(F)F)c(C)n1CC(C)C
InChIInChI=1S/C12H18F3NO/c1-7(2)6-16-8(3)5-10(9(16)4)11(17)12(13,14)15/h5,7,11,17H,6H2,1-4H3
InChIKeyHYQWGLQBNJABFL-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.36
Rot. Bonds3

About 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol

1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol (PubChem CID 3500471) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
PubChem CID3500471
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
SMILESCc1cc(C(O)C(F)(F)F)c(C)n1CC(C)C
InChIInChI=1S/C12H18F3NO/c1-7(2)6-16-8(3)5-10(9(16)4)11(17)12(13,14)15/h5,7,11,17H,6H2,1-4H3
InChIKeyHYQWGLQBNJABFL-UHFFFAOYSA-N
XLogP3.36
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol (CID 3500471) is 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol is Cc1cc(C(O)C(F)(F)F)c(C)n1CC(C)C.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
The InChIKey is HYQWGLQBNJABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-7(2)6-16-8(3)5-10(9(16)4)11(17)12(13,14)15/h5,7,11,17H,6H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol?
1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol has a molecular weight of 249.28 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 3500471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).