1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol

C10H14F3NO — CID 166572690

IUPAC1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol
SMILESCC(C)(C)n1ccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C10H14F3NO/c1-9(2,3)14-5-4-7(6-14)8(15)10(11,12)13/h4-6,8,15H,1-3H3
InChIKeyZLMXDMBCWXBZGB-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.84
Rot. Bonds1

About 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol

1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol (PubChem CID 166572690) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol
PubChem CID166572690
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol
SMILESCC(C)(C)n1ccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C10H14F3NO/c1-9(2,3)14-5-4-7(6-14)8(15)10(11,12)13/h4-6,8,15H,1-3H3
InChIKeyZLMXDMBCWXBZGB-UHFFFAOYSA-N
XLogP2.84
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol (CID 166572690) is 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol is CC(C)(C)n1ccc(C(O)C(F)(F)F)c1.
What is the InChIKey of 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol?
The InChIKey is ZLMXDMBCWXBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c1-9(2,3)14-5-4-7(6-14)8(15)10(11,12)13/h4-6,8,15H,1-3H3.
What are the key properties of 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol?
1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol has a molecular weight of 221.22 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrrol-3-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 166572690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).