4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline

C26H27FN2O2 — CID 67930368

IUPAC4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(-c2ccc(C=Cc3ccc([N+](=O)[O-])c(F)c3)cc2)cc1
InChIInChI=1S/C26H27FN2O2/c1-3-17-28(18-4-2)24-14-12-23(13-15-24)22-10-7-20(8-11-22)5-6-21-9-16-26(29(30)31)25(27)19-21/h5-16,19H,3-4,17-18H2,1-2H3
InChIKeySJHPYRSGCFJOQN-UHFFFAOYSA-N
MW418.51 g/mol
LogP7.20
Rot. Bonds9

About 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline

4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline (PubChem CID 67930368) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline.

Molecular Properties

Compound Name4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline
PubChem CID67930368
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(-c2ccc(C=Cc3ccc([N+](=O)[O-])c(F)c3)cc2)cc1
InChIInChI=1S/C26H27FN2O2/c1-3-17-28(18-4-2)24-14-12-23(13-15-24)22-10-7-20(8-11-22)5-6-21-9-16-26(29(30)31)25(27)19-21/h5-16,19H,3-4,17-18H2,1-2H3
InChIKeySJHPYRSGCFJOQN-UHFFFAOYSA-N
XLogP7.20
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 67930441
4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
CID 88517535
N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline
CID 67930479
5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930547
4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
CID 59085127
4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 67930523
5-[2-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930421
4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]acetamide
CID 169465865
3-nitro-4-prop-1-en-2-yl-N,N-dipropylaniline
CID 155580573
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 23276210

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline?
The IUPAC name of 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline (CID 67930368) is 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline.
What is the SMILES notation for 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline?
The canonical SMILES for 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline is CCCN(CCC)c1ccc(-c2ccc(C=Cc3ccc([N+](=O)[O-])c(F)c3)cc2)cc1.
What is the InChIKey of 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline?
The InChIKey is SJHPYRSGCFJOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-3-17-28(18-4-2)24-14-12-23(13-15-24)22-10-7-20(8-11-22)5-6-21-9-16-26(29(30)31)25(27)19-21/h5-16,19H,3-4,17-18H2,1-2H3.
What are the key properties of 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline?
4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline has a molecular weight of 418.51 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline is sourced from PubChem (CID 67930368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).