(2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine

C21H22FN — CID 138528334

IUPAC(2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine
SMILESC#C/C=C/CN/C(C)=C(/C=C\C=C)C(=C)c1ccc(F)c(C)c1
InChIInChI=1S/C21H22FN/c1-6-8-10-14-23-18(5)20(11-9-7-2)17(4)19-12-13-21(22)16(3)15-19/h1,7-13,15,23H,2,4,14H2,3,5H3/b10-8+,11-9-,20-18-
InChIKeyCPBGOXWQUYEFLR-WBUPLDIASA-N
MW307.41 g/mol
LogP4.94
Rot. Bonds7

About (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine

(2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine (PubChem CID 138528334) has the molecular formula C21H22FN and a molecular weight of 307.41 g/mol. Its IUPAC name is (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine
PubChem CID138528334
Molecular FormulaC21H22FN
Molecular Weight307.41 g/mol
Exact Mass307.17
IUPAC Name(2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine
SMILESC#C/C=C/CN/C(C)=C(/C=C\C=C)C(=C)c1ccc(F)c(C)c1
InChIInChI=1S/C21H22FN/c1-6-8-10-14-23-18(5)20(11-9-7-2)17(4)19-12-13-21(22)16(3)15-19/h1,7-13,15,23H,2,4,14H2,3,5H3/b10-8+,11-9-,20-18-
InChIKeyCPBGOXWQUYEFLR-WBUPLDIASA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine?
The IUPAC name of (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine (CID 138528334) is (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine is C#C/C=C/CN/C(C)=C(/C=C\C=C)C(=C)c1ccc(F)c(C)c1.
What is the InChIKey of (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine?
The InChIKey is CPBGOXWQUYEFLR-WBUPLDIASA-N. The full InChI is InChI=1S/C21H22FN/c1-6-8-10-14-23-18(5)20(11-9-7-2)17(4)19-12-13-21(22)16(3)15-19/h1,7-13,15,23H,2,4,14H2,3,5H3/b10-8+,11-9-,20-18-.
What are the key properties of (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine?
(2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine has a molecular weight of 307.41 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-3-[1-(4-fluoro-3-methylphenyl)ethenyl]-N-[(E)-pent-2-en-4-ynyl]hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 138528334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).