3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole

C11H14F3N — CID 165410627

IUPAC3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole
SMILESC=C(C)/C=C(\C1=C(C)CNC1)C(F)(F)F
InChIInChI=1S/C11H14F3N/c1-7(2)4-10(11(12,13)14)9-6-15-5-8(9)3/h4,15H,1,5-6H2,2-3H3/b10-4+
InChIKeyFGHPCVRZHWRQCE-ONNFQVAWSA-N
MW217.23 g/mol
LogP2.97
Rot. Bonds2

About 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole

3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole (PubChem CID 165410627) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole
PubChem CID165410627
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole
SMILESC=C(C)/C=C(\C1=C(C)CNC1)C(F)(F)F
InChIInChI=1S/C11H14F3N/c1-7(2)4-10(11(12,13)14)9-6-15-5-8(9)3/h4,15H,1,5-6H2,2-3H3/b10-4+
InChIKeyFGHPCVRZHWRQCE-ONNFQVAWSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole (CID 165410627) is 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole is C=C(C)/C=C(\C1=C(C)CNC1)C(F)(F)F.
What is the InChIKey of 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole?
The InChIKey is FGHPCVRZHWRQCE-ONNFQVAWSA-N. The full InChI is InChI=1S/C11H14F3N/c1-7(2)4-10(11(12,13)14)9-6-15-5-8(9)3/h4,15H,1,5-6H2,2-3H3/b10-4+.
What are the key properties of 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole?
3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole has a molecular weight of 217.23 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 165410627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).