4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine

C45H41F2N3 — CID 122698648

IUPAC4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(/C=C/c3ccccc3F)cc2)CC1.Fc1ccccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H20FN.C19H21FN2/c27-26-14-8-7-9-22(26)18-15-21-16-19-25(20-17-21)28(23-10-3-1-4-11-23)24-12-5-2-6-13-24;1-21-12-14-22(15-13-21)18-10-7-16(8-11-18)6-9-17-4-2-3-5-19(17)20/h1-20H;2-11H,12-15H2,1H3/b18-15+;9-6+
InChIKeyHZFPEJGFHZCZAU-AAZNPCDYSA-N
MW661.84 g/mol
LogP11.21
Rot. Bonds8

About 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine

4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine (PubChem CID 122698648) has the molecular formula C45H41F2N3 and a molecular weight of 661.84 g/mol. Its IUPAC name is 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine
PubChem CID122698648
Molecular FormulaC45H41F2N3
Molecular Weight661.84 g/mol
Exact Mass661.33
IUPAC Name4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2ccc(/C=C/c3ccccc3F)cc2)CC1.Fc1ccccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H20FN.C19H21FN2/c27-26-14-8-7-9-22(26)18-15-21-16-19-25(20-17-21)28(23-10-3-1-4-11-23)24-12-5-2-6-13-24;1-21-12-14-22(15-13-21)18-10-7-16(8-11-18)6-9-17-4-2-3-5-19(17)20/h1-20H;2-11H,12-15H2,1H3/b18-15+;9-6+
InChIKeyHZFPEJGFHZCZAU-AAZNPCDYSA-N
XLogP11.21
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-dimethylaniline
CID 6538416
(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 17404979
1-fluoro-2-[(Z)-2-phenylethenyl]benzene
CID 46218050
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
4-methyl-N-(4-methylphenyl)-N-[4-[2-[2-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]aniline
CID 59920498
(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857317
4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine
CID 178074679
N,N-diphenyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 161451306
1-fluoro-2-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 10036098
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 22089651

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine?
The IUPAC name of 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine (CID 122698648) is 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine?
The canonical SMILES for 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine is CN1CCN(c2ccc(/C=C/c3ccccc3F)cc2)CC1.Fc1ccccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine?
The InChIKey is HZFPEJGFHZCZAU-AAZNPCDYSA-N. The full InChI is InChI=1S/C26H20FN.C19H21FN2/c27-26-14-8-7-9-22(26)18-15-21-16-19-25(20-17-21)28(23-10-3-1-4-11-23)24-12-5-2-6-13-24;1-21-12-14-22(15-13-21)18-10-7-16(8-11-18)6-9-17-4-2-3-5-19(17)20/h1-20H;2-11H,12-15H2,1H3/b18-15+;9-6+.
What are the key properties of 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine?
4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine has a molecular weight of 661.84 g/mol, XLogP of 11.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-fluorophenyl)ethenyl]-N,N-diphenylaniline;1-[4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 122698648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).