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

C12H16F3NO — CID 165410626

IUPACformaldehyde;3-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.C=O
InChIInChI=1S/C11H14F3N.CH2O/c1-7(2)4-10(11(12,13)14)9-6-15-5-8(9)3;1-2/h4,15H,1,5-6H2,2-3H3;1H2/b10-4+;
InChIKeyMMPHRFFYVJKGAH-FCVRUTMISA-N
MW247.26 g/mol
LogP2.79
Rot. Bonds2

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

formaldehyde;3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole (PubChem CID 165410626) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is formaldehyde;3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Nameformaldehyde;3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole
PubChem CID165410626
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Nameformaldehyde;3-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.C=O
InChIInChI=1S/C11H14F3N.CH2O/c1-7(2)4-10(11(12,13)14)9-6-15-5-8(9)3;1-2/h4,15H,1,5-6H2,2-3H3;1H2/b10-4+;
InChIKeyMMPHRFFYVJKGAH-FCVRUTMISA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole?
The IUPAC name of formaldehyde;3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole (CID 165410626) is formaldehyde;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 formaldehyde;3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole?
The canonical SMILES for formaldehyde;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.C=O.
What is the InChIKey of formaldehyde;3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole?
The InChIKey is MMPHRFFYVJKGAH-FCVRUTMISA-N. The full InChI is InChI=1S/C11H14F3N.CH2O/c1-7(2)4-10(11(12,13)14)9-6-15-5-8(9)3;1-2/h4,15H,1,5-6H2,2-3H3;1H2/b10-4+;.
What are the key properties of formaldehyde;3-methyl-4-[(2E)-1,1,1-trifluoro-4-methylpenta-2,4-dien-2-yl]-2,5-dihydro-1H-pyrrole?
formaldehyde;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 247.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;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 165410626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).