3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole

C9H12F3N — CID 58486424

IUPAC3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole
SMILESCC(C)(C)c1c[nH]cc1C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-8(2,3)6-4-13-5-7(6)9(10,11)12/h4-5,13H,1-3H3
InChIKeyFLDNNKWOCLQXJP-UHFFFAOYSA-N
MW191.20 g/mol
LogP3.33
Rot. Bonds

About 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole

3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole (PubChem CID 58486424) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole
PubChem CID58486424
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole
SMILESCC(C)(C)c1c[nH]cc1C(F)(F)F
InChIInChI=1S/C9H12F3N/c1-8(2,3)6-4-13-5-7(6)9(10,11)12/h4-5,13H,1-3H3
InChIKeyFLDNNKWOCLQXJP-UHFFFAOYSA-N
XLogP3.33
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole 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 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole?
The IUPAC name of 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole (CID 58486424) is 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole.
What is the SMILES notation for 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole?
The canonical SMILES for 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole is CC(C)(C)c1c[nH]cc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole?
The InChIKey is FLDNNKWOCLQXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-8(2,3)6-4-13-5-7(6)9(10,11)12/h4-5,13H,1-3H3.
What are the key properties of 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole?
3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole has a molecular weight of 191.20 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(trifluoromethyl)-1H-pyrrole is sourced from PubChem (CID 58486424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).