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

C9H14FN — CID 164992568

IUPAC5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole
SMILESCC1=C(F)C(C(C)(C)C)=NC1
InChIInChI=1S/C9H14FN/c1-6-5-11-8(7(6)10)9(2,3)4/h5H2,1-4H3
InChIKeyHCGKWQGZYNCOAK-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.73
Rot. Bonds

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

5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole (PubChem CID 164992568) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole.

Molecular Properties

Compound Name5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole
PubChem CID164992568
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole
SMILESCC1=C(F)C(C(C)(C)C)=NC1
InChIInChI=1S/C9H14FN/c1-6-5-11-8(7(6)10)9(2,3)4/h5H2,1-4H3
InChIKeyHCGKWQGZYNCOAK-UHFFFAOYSA-N
XLogP2.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole?
The IUPAC name of 5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole (CID 164992568) is 5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole.
What is the SMILES notation for 5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole?
The canonical SMILES for 5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole is CC1=C(F)C(C(C)(C)C)=NC1.
What is the InChIKey of 5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole?
The InChIKey is HCGKWQGZYNCOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-6-5-11-8(7(6)10)9(2,3)4/h5H2,1-4H3.
What are the key properties of 5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole?
5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole has a molecular weight of 155.22 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-fluoro-3-methyl-2H-pyrrole is sourced from PubChem (CID 164992568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).