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

C9H12F3N — CID 20753565

IUPAC1-tert-butyl-3-(trifluoromethyl)pyrrole
SMILESCC(C)(C)n1ccc(C(F)(F)F)c1
InChIInChI=1S/C9H12F3N/c1-8(2,3)13-5-4-7(6-13)9(10,11)12/h4-6H,1-3H3
InChIKeyUKSCBYMMKQSICF-UHFFFAOYSA-N
MW191.20 g/mol
LogP3.26
Rot. Bonds

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

1-tert-butyl-3-(trifluoromethyl)pyrrole (PubChem CID 20753565) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 1-tert-butyl-3-(trifluoromethyl)pyrrole.

Molecular Properties

Compound Name1-tert-butyl-3-(trifluoromethyl)pyrrole
PubChem CID20753565
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name1-tert-butyl-3-(trifluoromethyl)pyrrole
SMILESCC(C)(C)n1ccc(C(F)(F)F)c1
InChIInChI=1S/C9H12F3N/c1-8(2,3)13-5-4-7(6-13)9(10,11)12/h4-6H,1-3H3
InChIKeyUKSCBYMMKQSICF-UHFFFAOYSA-N
XLogP3.26
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(trifluoromethyl)pyrrole?
The IUPAC name of 1-tert-butyl-3-(trifluoromethyl)pyrrole (CID 20753565) is 1-tert-butyl-3-(trifluoromethyl)pyrrole.
What is the SMILES notation for 1-tert-butyl-3-(trifluoromethyl)pyrrole?
The canonical SMILES for 1-tert-butyl-3-(trifluoromethyl)pyrrole is CC(C)(C)n1ccc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-3-(trifluoromethyl)pyrrole?
The InChIKey is UKSCBYMMKQSICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-8(2,3)13-5-4-7(6-13)9(10,11)12/h4-6H,1-3H3.
What are the key properties of 1-tert-butyl-3-(trifluoromethyl)pyrrole?
1-tert-butyl-3-(trifluoromethyl)pyrrole has a molecular weight of 191.20 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(trifluoromethyl)pyrrole is sourced from PubChem (CID 20753565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).