(4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole

C15H16FN — CID 130452057

IUPAC(4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole
SMILESC=C/C=C\C=c1\c(/C=C\C(=C)F)c(C)[nH]c1=C
InChIInChI=1S/C15H16FN/c1-5-6-7-8-14-12(3)17-13(4)15(14)10-9-11(2)16/h5-10,17H,1-3H2,4H3/b7-6-,10-9-,14-8+
InChIKeyDTRYBSAEBWJKLP-DIQPNKDDSA-N
MW229.30 g/mol
LogP2.75
Rot. Bonds4

About (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole

(4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole (PubChem CID 130452057) has the molecular formula C15H16FN and a molecular weight of 229.30 g/mol. Its IUPAC name is (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole.

Molecular Properties

Compound Name(4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole
PubChem CID130452057
Molecular FormulaC15H16FN
Molecular Weight229.30 g/mol
Exact Mass229.13
IUPAC Name(4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole
SMILESC=C/C=C\C=c1\c(/C=C\C(=C)F)c(C)[nH]c1=C
InChIInChI=1S/C15H16FN/c1-5-6-7-8-14-12(3)17-13(4)15(14)10-9-11(2)16/h5-10,17H,1-3H2,4H3/b7-6-,10-9-,14-8+
InChIKeyDTRYBSAEBWJKLP-DIQPNKDDSA-N
XLogP2.75
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-methyl-5,6-dihydro-1H-indole
CID 123506170
(4Z)-2-ethenyl-3-[(1Z)-3-fluorobuta-1,3-dienyl]-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole
CID 126698373
(4Z)-2-ethenyl-3-[(1E)-2-fluorobuta-1,3-dienyl]-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole
CID 129070291
(4Z)-3-[(1E)-2-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole
CID 132093844
(3Z)-3-ethenyl-5-fluoro-6-methyl-N-[(3E)-6-methylhepta-1,3,5-trien-4-yl]hepta-1,3,5-trien-2-amine
CID 134187592
(4E,6Z)-4-fluoro-N-hept-1-en-2-yl-7-methyl-3-methylidenenona-1,4,6-trien-2-amine
CID 134297747
(Z,3Z)-7-fluoro-7-methyl-N-prop-1-en-2-yl-3-prop-2-enylideneoct-4-en-1-amine
CID 134302585
(4Z)-2-ethenyl-3-[(E)-2-fluoroprop-1-enyl]-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole
CID 134351249
(4Z)-2-[(Z)-but-1-enyl]-3-ethenyl-4-(fluoromethylidene)-5-methylidene-1H-pyrrole
CID 134462285
N-[(Z)-5-fluorohex-3-enyl]-4-methylcyclopenta-1,3-dien-1-amine
CID 134466184
(3E,5Z)-N-but-1-en-2-yl-8,8,8-trifluoroocta-3,5-dien-4-amine
CID 135278163
(3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine
CID 142066618

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole?
The IUPAC name of (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole (CID 130452057) is (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole.
What is the SMILES notation for (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole?
The canonical SMILES for (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole is C=C/C=C\C=c1\c(/C=C\C(=C)F)c(C)[nH]c1=C.
What is the InChIKey of (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole?
The InChIKey is DTRYBSAEBWJKLP-DIQPNKDDSA-N. The full InChI is InChI=1S/C15H16FN/c1-5-6-7-8-14-12(3)17-13(4)15(14)10-9-11(2)16/h5-10,17H,1-3H2,4H3/b7-6-,10-9-,14-8+.
What are the key properties of (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole?
(4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole has a molecular weight of 229.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-[(1Z)-3-fluorobuta-1,3-dienyl]-2-methyl-5-methylidene-4-[(2Z)-penta-2,4-dienylidene]-1H-pyrrole is sourced from PubChem (CID 130452057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).