3-(3,3-difluorobutyl)-1H-pyrrole

C8H11F2N — CID 141084244

IUPAC3-(3,3-difluorobutyl)-1H-pyrrole
SMILESCC(F)(F)CCc1cc[nH]c1
InChIInChI=1S/C8H11F2N/c1-8(9,10)4-2-7-3-5-11-6-7/h3,5-6,11H,2,4H2,1H3
InChIKeyCLQHSTMONNZWQL-UHFFFAOYSA-N
MW159.18 g/mol
LogP2.60
Rot. Bonds3

About 3-(3,3-difluorobutyl)-1H-pyrrole

3-(3,3-difluorobutyl)-1H-pyrrole (PubChem CID 141084244) has the molecular formula C8H11F2N and a molecular weight of 159.18 g/mol. Its IUPAC name is 3-(3,3-difluorobutyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(3,3-difluorobutyl)-1H-pyrrole
PubChem CID141084244
Molecular FormulaC8H11F2N
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name3-(3,3-difluorobutyl)-1H-pyrrole
SMILESCC(F)(F)CCc1cc[nH]c1
InChIInChI=1S/C8H11F2N/c1-8(9,10)4-2-7-3-5-11-6-7/h3,5-6,11H,2,4H2,1H3
InChIKeyCLQHSTMONNZWQL-UHFFFAOYSA-N
XLogP2.60
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorobutyl)-1H-pyrrole?
The IUPAC name of 3-(3,3-difluorobutyl)-1H-pyrrole (CID 141084244) is 3-(3,3-difluorobutyl)-1H-pyrrole.
What is the SMILES notation for 3-(3,3-difluorobutyl)-1H-pyrrole?
The canonical SMILES for 3-(3,3-difluorobutyl)-1H-pyrrole is CC(F)(F)CCc1cc[nH]c1.
What is the InChIKey of 3-(3,3-difluorobutyl)-1H-pyrrole?
The InChIKey is CLQHSTMONNZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N/c1-8(9,10)4-2-7-3-5-11-6-7/h3,5-6,11H,2,4H2,1H3.
What are the key properties of 3-(3,3-difluorobutyl)-1H-pyrrole?
3-(3,3-difluorobutyl)-1H-pyrrole has a molecular weight of 159.18 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorobutyl)-1H-pyrrole is sourced from PubChem (CID 141084244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).