4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline

C32H47FN2O2 — CID 67930523

IUPAC4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C32H47FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-34-30-23-20-28(21-24-30)18-19-29-22-25-32(35(36)37)31(33)27-29/h18-25,27,34H,2-17,26H2,1H3
InChIKeyIMILLFTUKSGJPH-UHFFFAOYSA-N
MW510.74 g/mol
LogP10.58
Rot. Bonds21

About 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline

4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline (PubChem CID 67930523) has the molecular formula C32H47FN2O2 and a molecular weight of 510.74 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
PubChem CID67930523
Molecular FormulaC32H47FN2O2
Molecular Weight510.74 g/mol
Exact Mass510.36
IUPAC Name4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C32H47FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-34-30-23-20-28(21-24-30)18-19-29-22-25-32(35(36)37)31(33)27-29/h18-25,27,34H,2-17,26H2,1H3
InChIKeyIMILLFTUKSGJPH-UHFFFAOYSA-N
XLogP10.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(3,4-dinitrophenyl)ethenyl]-N-heptylaniline
CID 88517520
2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
CID 67930433
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058
4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 67930441
3-methyl-4-nitro-N-octylaniline
CID 55191806
3-chloro-N-hexyl-4-nitroaniline
CID 80505222
N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline
CID 67930479
4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
CID 88517615
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
CID 59085127
4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline
CID 67930368

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline?
The IUPAC name of 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline (CID 67930523) is 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline.
What is the SMILES notation for 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline?
The canonical SMILES for 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline is CCCCCCCCCCCCCCCCCCNc1ccc(C=Cc2ccc([N+](=O)[O-])c(F)c2)cc1.
What is the InChIKey of 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline?
The InChIKey is IMILLFTUKSGJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-34-30-23-20-28(21-24-30)18-19-29-22-25-32(35(36)37)31(33)27-29/h18-25,27,34H,2-17,26H2,1H3.
What are the key properties of 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline?
4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline has a molecular weight of 510.74 g/mol, XLogP of 10.58, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline is sourced from PubChem (CID 67930523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).