(Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine

C16H19FN2 — CID 137447140

IUPAC(Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine
SMILESC#CN/C=C(/C)C/C=C1\CNC(C)=C1/C=C(/F)C=C
InChIInChI=1S/C16H19FN2/c1-5-15(17)9-16-13(4)19-11-14(16)8-7-12(3)10-18-6-2/h2,5,8-10,18-19H,1,7,11H2,3-4H3/b12-10-,14-8+,15-9+
InChIKeyRYEHLCDFASMTHC-QVUDPWQFSA-N
MW258.34 g/mol
LogP3.30
Rot. Bonds5

About (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine

(Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine (PubChem CID 137447140) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine.

Molecular Properties

Compound Name(Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine
PubChem CID137447140
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name(Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine
SMILESC#CN/C=C(/C)C/C=C1\CNC(C)=C1/C=C(/F)C=C
InChIInChI=1S/C16H19FN2/c1-5-15(17)9-16-13(4)19-11-14(16)8-7-12(3)10-18-6-2/h2,5,8-10,18-19H,1,7,11H2,3-4H3/b12-10-,14-8+,15-9+
InChIKeyRYEHLCDFASMTHC-QVUDPWQFSA-N
XLogP3.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine?
The IUPAC name of (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine (CID 137447140) is (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine.
What is the SMILES notation for (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine?
The canonical SMILES for (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine is C#CN/C=C(/C)C/C=C1\CNC(C)=C1/C=C(/F)C=C.
What is the InChIKey of (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine?
The InChIKey is RYEHLCDFASMTHC-QVUDPWQFSA-N. The full InChI is InChI=1S/C16H19FN2/c1-5-15(17)9-16-13(4)19-11-14(16)8-7-12(3)10-18-6-2/h2,5,8-10,18-19H,1,7,11H2,3-4H3/b12-10-,14-8+,15-9+.
What are the key properties of (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine?
(Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine has a molecular weight of 258.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-N-ethynyl-4-[4-[(1E)-2-fluorobuta-1,3-dienyl]-5-methyl-1,2-dihydropyrrol-3-ylidene]-2-methylbut-1-en-1-amine is sourced from PubChem (CID 137447140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).