3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole

C11H16FN — CID 147086642

IUPAC3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole
SMILESCC(C)(C)C1=C(F)C(C2CC2)=NC1
InChIInChI=1S/C11H16FN/c1-11(2,3)8-6-13-10(9(8)12)7-4-5-7/h7H,4-6H2,1-3H3
InChIKeyBHYYTUQKKHEOHN-UHFFFAOYSA-N
MW181.25 g/mol
LogP3.12
Rot. Bonds1

About 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole

3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole (PubChem CID 147086642) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole
PubChem CID147086642
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole
SMILESCC(C)(C)C1=C(F)C(C2CC2)=NC1
InChIInChI=1S/C11H16FN/c1-11(2,3)8-6-13-10(9(8)12)7-4-5-7/h7H,4-6H2,1-3H3
InChIKeyBHYYTUQKKHEOHN-UHFFFAOYSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1,3-difluoro-2-methylpropan-2-yl)-5-propan-2-yl-2H-pyrrole
CID 134299333
5-tert-butyl-3-cyclopropyl-4-fluoro-2H-pyrrole
CID 157262178
5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole
CID 164992568
(2E)-2-(1-cyclopropylethylidene)-N-ethylcyclopentan-1-imine
CID 88992463
4-tert-butyl-3-cyclopropyl-5-methyl-2H-pyrrole
CID 118941247
4-methyl-3,5-di(propan-2-yl)-2H-pyrrole
CID 126496331
3-tert-butyl-4,5-dimethyl-2H-pyrrole
CID 132178940
3-cyclopropyl-5-methyl-4-propan-2-yl-2H-pyrrole
CID 134506738
3-tert-butyl-4-cyclopropyl-2H-pyrrole
CID 148350237
5-tert-butyl-3-cyclopropyl-2H-pyrrole
CID 157614015
4-tert-butyl-5-cyclopropyl-3-methyl-2H-pyrrole
CID 158423196
3-tert-butyl-4-(1,2,2-trideuteriocyclopropyl)-2H-pyrrole
CID 159359545

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole?
The IUPAC name of 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole (CID 147086642) is 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole.
What is the SMILES notation for 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole?
The canonical SMILES for 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole is CC(C)(C)C1=C(F)C(C2CC2)=NC1.
What is the InChIKey of 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole?
The InChIKey is BHYYTUQKKHEOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-11(2,3)8-6-13-10(9(8)12)7-4-5-7/h7H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole?
3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole has a molecular weight of 181.25 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-cyclopropyl-4-fluoro-2H-pyrrole is sourced from PubChem (CID 147086642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).