1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole

C9H12F2IN — CID 153449635

IUPAC1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole
SMILESCC(C)(C)n1c(I)ccc1C(F)F
InChIInChI=1S/C9H12F2IN/c1-9(2,3)13-6(8(10)11)4-5-7(13)12/h4-5,8H,1-3H3
InChIKeyUJGMKSBRSQUOED-UHFFFAOYSA-N
MW299.10 g/mol
LogP3.79
Rot. Bonds1

About 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole

1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole (PubChem CID 153449635) has the molecular formula C9H12F2IN and a molecular weight of 299.10 g/mol. Its IUPAC name is 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole.

Molecular Properties

Compound Name1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole
PubChem CID153449635
Molecular FormulaC9H12F2IN
Molecular Weight299.10 g/mol
Exact Mass299.00
IUPAC Name1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole
SMILESCC(C)(C)n1c(I)ccc1C(F)F
InChIInChI=1S/C9H12F2IN/c1-9(2,3)13-6(8(10)11)4-5-7(13)12/h4-5,8H,1-3H3
InChIKeyUJGMKSBRSQUOED-UHFFFAOYSA-N
XLogP3.79
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole?
The IUPAC name of 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole (CID 153449635) is 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole.
What is the SMILES notation for 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole?
The canonical SMILES for 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole is CC(C)(C)n1c(I)ccc1C(F)F.
What is the InChIKey of 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole?
The InChIKey is UJGMKSBRSQUOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2IN/c1-9(2,3)13-6(8(10)11)4-5-7(13)12/h4-5,8H,1-3H3.
What are the key properties of 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole?
1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole has a molecular weight of 299.10 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(difluoromethyl)-5-iodopyrrole is sourced from PubChem (CID 153449635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).