ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline

C21H26FN — CID 145203867

IUPACethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline
SMILESC/C=C\C=C(/CC)N(c1ccccc1)c1cccc(F)c1.CC
InChIInChI=1S/C19H20FN.C2H6/c1-3-5-11-17(4-2)21(18-12-7-6-8-13-18)19-14-9-10-16(20)15-19;1-2/h3,5-15H,4H2,1-2H3;1-2H3/b5-3-,17-11+;
InChIKeyARIKRQTZKUJAEC-MQLRSVAYSA-N
MW311.44 g/mol
LogP6.86
Rot. Bonds5

About ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline

ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline (PubChem CID 145203867) has the molecular formula C21H26FN and a molecular weight of 311.44 g/mol. Its IUPAC name is ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline.

Molecular Properties

Compound Nameethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline
PubChem CID145203867
Molecular FormulaC21H26FN
Molecular Weight311.44 g/mol
Exact Mass311.20
IUPAC Nameethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline
SMILESC/C=C\C=C(/CC)N(c1ccccc1)c1cccc(F)c1.CC
InChIInChI=1S/C19H20FN.C2H6/c1-3-5-11-17(4-2)21(18-12-7-6-8-13-18)19-14-9-10-16(20)15-19;1-2/h3,5-15H,4H2,1-2H3;1-2H3/b5-3-,17-11+;
InChIKeyARIKRQTZKUJAEC-MQLRSVAYSA-N
XLogP6.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.44
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline?
The IUPAC name of ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline (CID 145203867) is ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline.
What is the SMILES notation for ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline?
The canonical SMILES for ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline is C/C=C\C=C(/CC)N(c1ccccc1)c1cccc(F)c1.CC.
What is the InChIKey of ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline?
The InChIKey is ARIKRQTZKUJAEC-MQLRSVAYSA-N. The full InChI is InChI=1S/C19H20FN.C2H6/c1-3-5-11-17(4-2)21(18-12-7-6-8-13-18)19-14-9-10-16(20)15-19;1-2/h3,5-15H,4H2,1-2H3;1-2H3/b5-3-,17-11+;.
What are the key properties of ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline?
ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline has a molecular weight of 311.44 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-N-[(3E,5Z)-hepta-3,5-dien-3-yl]-N-phenylaniline is sourced from PubChem (CID 145203867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).