3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole

C8H12F3N — CID 155775201

IUPAC3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole
SMILESCC1=CCN(CCC(F)(F)F)C1
InChIInChI=1S/C8H12F3N/c1-7-2-4-12(6-7)5-3-8(9,10)11/h2H,3-6H2,1H3
InChIKeyNEELDBQWYDLXTH-UHFFFAOYSA-N
MW179.19 g/mol
LogP2.20
Rot. Bonds2

About 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole

3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole (PubChem CID 155775201) has the molecular formula C8H12F3N and a molecular weight of 179.19 g/mol. Its IUPAC name is 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole
PubChem CID155775201
Molecular FormulaC8H12F3N
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC Name3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole
SMILESCC1=CCN(CCC(F)(F)F)C1
InChIInChI=1S/C8H12F3N/c1-7-2-4-12(6-7)5-3-8(9,10)11/h2H,3-6H2,1H3
InChIKeyNEELDBQWYDLXTH-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole?
The IUPAC name of 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole (CID 155775201) is 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole.
What is the SMILES notation for 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole?
The canonical SMILES for 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole is CC1=CCN(CCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole?
The InChIKey is NEELDBQWYDLXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N/c1-7-2-4-12(6-7)5-3-8(9,10)11/h2H,3-6H2,1H3.
What are the key properties of 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole?
3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole has a molecular weight of 179.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole is sourced from PubChem (CID 155775201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).