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

C8H12FN — CID 165001864

IUPAC3-tert-butyl-4-fluoro-2H-pyrrole
SMILESCC(C)(C)C1=C(F)C=NC1
InChIInChI=1S/C8H12FN/c1-8(2,3)6-4-10-5-7(6)9/h5H,4H2,1-3H3
InChIKeyUSMIFYWOEDBKMI-UHFFFAOYSA-N
MW141.19 g/mol
LogP2.34
Rot. Bonds

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

3-tert-butyl-4-fluoro-2H-pyrrole (PubChem CID 165001864) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is 3-tert-butyl-4-fluoro-2H-pyrrole.

Molecular Properties

Compound Name3-tert-butyl-4-fluoro-2H-pyrrole
PubChem CID165001864
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name3-tert-butyl-4-fluoro-2H-pyrrole
SMILESCC(C)(C)C1=C(F)C=NC1
InChIInChI=1S/C8H12FN/c1-8(2,3)6-4-10-5-7(6)9/h5H,4H2,1-3H3
InChIKeyUSMIFYWOEDBKMI-UHFFFAOYSA-N
XLogP2.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-tert-butyl-5-fluoro-2H-pyrrole
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(E)-2-fluoro-N,3,4-trimethylpent-2-en-1-imine
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4-methyl-3-propan-2-yl-2H-pyrrole
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3,4-ditert-butyl-2H-pyrrole
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4-tert-butyl-3-ethyl-2H-pyrrole
CID 58477473
4-Tert-butyl-2,3-dihydropyrrol-3-ide;tungsten
CID 59058980
3-tert-butyl-2H-pyrrole
CID 59553920
3,3,4,5-tetramethyl-2H-pyridine
CID 70245539
4-tert-butyl-3-methyl-2H-pyrrole
CID 89982328
3,4-diethyl-2H-pyrrole
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-fluoro-2H-pyrrole?
The IUPAC name of 3-tert-butyl-4-fluoro-2H-pyrrole (CID 165001864) is 3-tert-butyl-4-fluoro-2H-pyrrole.
What is the SMILES notation for 3-tert-butyl-4-fluoro-2H-pyrrole?
The canonical SMILES for 3-tert-butyl-4-fluoro-2H-pyrrole is CC(C)(C)C1=C(F)C=NC1.
What is the InChIKey of 3-tert-butyl-4-fluoro-2H-pyrrole?
The InChIKey is USMIFYWOEDBKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-8(2,3)6-4-10-5-7(6)9/h5H,4H2,1-3H3.
What are the key properties of 3-tert-butyl-4-fluoro-2H-pyrrole?
3-tert-butyl-4-fluoro-2H-pyrrole has a molecular weight of 141.19 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-fluoro-2H-pyrrole is sourced from PubChem (CID 165001864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).