azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine

C22H22FN3 — CID 142190252

IUPACazane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine
SMILESC=C(/C=C/c1ccccc1F)NCc1cccc(-c2ccccn2)c1.N
InChIInChI=1S/C22H19FN2.H3N/c1-17(12-13-19-8-2-3-10-21(19)23)25-16-18-7-6-9-20(15-18)22-11-4-5-14-24-22;/h2-15,25H,1,16H2;1H3/b13-12+;
InChIKeyIHBXXGCPYAMUSR-UEIGIMKUSA-N
MW347.44 g/mol
LogP5.37
Rot. Bonds6

About azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine

azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine (PubChem CID 142190252) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine.

Molecular Properties

Compound Nameazane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine
PubChem CID142190252
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC Nameazane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine
SMILESC=C(/C=C/c1ccccc1F)NCc1cccc(-c2ccccn2)c1.N
InChIInChI=1S/C22H19FN2.H3N/c1-17(12-13-19-8-2-3-10-21(19)23)25-16-18-7-6-9-20(15-18)22-11-4-5-14-24-22;/h2-15,25H,1,16H2;1H3/b13-12+;
InChIKeyIHBXXGCPYAMUSR-UEIGIMKUSA-N
XLogP5.37
TPSA59.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine?
The IUPAC name of azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine (CID 142190252) is azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine.
What is the SMILES notation for azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine?
The canonical SMILES for azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine is C=C(/C=C/c1ccccc1F)NCc1cccc(-c2ccccn2)c1.N.
What is the InChIKey of azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine?
The InChIKey is IHBXXGCPYAMUSR-UEIGIMKUSA-N. The full InChI is InChI=1S/C22H19FN2.H3N/c1-17(12-13-19-8-2-3-10-21(19)23)25-16-18-7-6-9-20(15-18)22-11-4-5-14-24-22;/h2-15,25H,1,16H2;1H3/b13-12+;.
What are the key properties of azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine?
azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine has a molecular weight of 347.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(3E)-4-(2-fluorophenyl)-N-[(3-pyridin-2-ylphenyl)methyl]buta-1,3-dien-2-amine is sourced from PubChem (CID 142190252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).