(2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine

C19H24FN3 — CID 176561633

IUPAC(2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine
SMILES[H]/N=C1\C=CC(CNC(=C/C)/C(C)=C(/F)C=C)=C\C1=N/C=C\CC
InChIInChI=1S/C19H24FN3/c1-5-8-11-22-19-12-15(9-10-17(19)21)13-23-18(7-3)14(4)16(20)6-2/h6-12,21,23H,2,5,13H2,1,3-4H3/b11-8-,16-14+,18-7+,21-17+,22-19+
InChIKeyFCJDEAVNAVCHFL-PBOKHDOTSA-N
MW313.42 g/mol
LogP4.79
Rot. Bonds7

About (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine

(2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine (PubChem CID 176561633) has the molecular formula C19H24FN3 and a molecular weight of 313.42 g/mol. Its IUPAC name is (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine
PubChem CID176561633
Molecular FormulaC19H24FN3
Molecular Weight313.42 g/mol
Exact Mass313.20
IUPAC Name(2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine
SMILES[H]/N=C1\C=CC(CNC(=C/C)/C(C)=C(/F)C=C)=C\C1=N/C=C\CC
InChIInChI=1S/C19H24FN3/c1-5-8-11-22-19-12-15(9-10-17(19)21)13-23-18(7-3)14(4)16(20)6-2/h6-12,21,23H,2,5,13H2,1,3-4H3/b11-8-,16-14+,18-7+,21-17+,22-19+
InChIKeyFCJDEAVNAVCHFL-PBOKHDOTSA-N
XLogP4.79
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine with MolForge

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Launch Full Analysis

Related Compounds

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(1E,3E)-N-[3-[[(E)-4-ethenylhex-4-en-3-ylidene]amino]prop-1-en-2-yl]-4-fluorohexa-1,3,5-trien-1-amine
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(2E)-N-[(4E)-5-[[(3E)-3,5-dimethylhexa-3,5-dien-2-ylidene]amino]-4-methylpenta-1,4-dien-2-yl]-2-ethenyl-4-fluoropenta-2,4-dien-1-amine
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(2E)-2-ethenyl-4-fluoro-N-[(4E)-4-methyl-5-[[(E)-3-methylpent-3-en-2-ylidene]amino]penta-1,4-dien-2-yl]penta-2,4-dien-1-amine
CID 137465238
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CID 137465240
(2Z)-1-[5-(6-fluoro-2,3-dihydropyridin-5-yl)-3-methylpyrrol-2-ylidene]-N,3-dimethylpenta-2,4-dien-2-amine
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CID 143344314
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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine (CID 176561633) is (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine is [H]/N=C1\C=CC(CNC(=C/C)/C(C)=C(/F)C=C)=C\C1=N/C=C\CC.
What is the InChIKey of (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine?
The InChIKey is FCJDEAVNAVCHFL-PBOKHDOTSA-N. The full InChI is InChI=1S/C19H24FN3/c1-5-8-11-22-19-12-15(9-10-17(19)21)13-23-18(7-3)14(4)16(20)6-2/h6-12,21,23H,2,5,13H2,1,3-4H3/b11-8-,16-14+,18-7+,21-17+,22-19+.
What are the key properties of (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine?
(2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine has a molecular weight of 313.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[[3-[(Z)-but-1-enyl]imino-4-iminocyclohexa-1,5-dien-1-yl]methyl]-5-fluoro-4-methylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 176561633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).