2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole

C8H11ClFN — CID 146377554

IUPAC2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole
SMILESCC(C)(C)c1[nH]c(F)cc1Cl
InChIInChI=1S/C8H11ClFN/c1-8(2,3)7-5(9)4-6(10)11-7/h4,11H,1-3H3
InChIKeyANPJXJGZXQYETI-UHFFFAOYSA-N
MW175.63 g/mol
LogP3.10
Rot. Bonds

About 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole

2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole (PubChem CID 146377554) has the molecular formula C8H11ClFN and a molecular weight of 175.63 g/mol. Its IUPAC name is 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole
PubChem CID146377554
Molecular FormulaC8H11ClFN
Molecular Weight175.63 g/mol
Exact Mass175.06
IUPAC Name2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole
SMILESCC(C)(C)c1[nH]c(F)cc1Cl
InChIInChI=1S/C8H11ClFN/c1-8(2,3)7-5(9)4-6(10)11-7/h4,11H,1-3H3
InChIKeyANPJXJGZXQYETI-UHFFFAOYSA-N
XLogP3.10
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.63
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole?
The IUPAC name of 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole (CID 146377554) is 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole.
What is the SMILES notation for 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole?
The canonical SMILES for 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole is CC(C)(C)c1[nH]c(F)cc1Cl.
What is the InChIKey of 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole?
The InChIKey is ANPJXJGZXQYETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClFN/c1-8(2,3)7-5(9)4-6(10)11-7/h4,11H,1-3H3.
What are the key properties of 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole?
2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole has a molecular weight of 175.63 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-chloro-5-fluoro-1H-pyrrole is sourced from PubChem (CID 146377554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).