4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline

C14H11FN2O2 — CID 59085127

IUPAC4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C14H11FN2O2/c15-13-9-11(5-8-14(13)17(18)19)2-1-10-3-6-12(16)7-4-10/h1-9H,16H2/b2-1+
InChIKeyFRDKSUUHJIVNFI-OWOJBTEDSA-N
MW258.25 g/mol
LogP3.49
Rot. Bonds3

About 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline

4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline (PubChem CID 59085127) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
PubChem CID59085127
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
SMILESNc1ccc(/C=C/c2ccc([N+](=O)[O-])c(F)c2)cc1
InChIInChI=1S/C14H11FN2O2/c15-13-9-11(5-8-14(13)17(18)19)2-1-10-3-6-12(16)7-4-10/h1-9H,16H2/b2-1+
InChIKeyFRDKSUUHJIVNFI-OWOJBTEDSA-N
XLogP3.49
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-[2-[4-[2-(4-aminophenyl)ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930478
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
4-[2-(3-fluoro-4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 67930523
4-[4-[2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]-N,N-dipropylaniline
CID 67930368
4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 67930441
tert-butyl (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 66905416
N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]acetamide
CID 169465865
3-[(E)-2-[4-[(E)-2-(3-amino-2,4,6-trinitrophenyl)ethenyl]phenyl]ethenyl]-2,4,6-trinitroaniline
CID 90467879
3-(3-amino-4-nitrophenyl)prop-2-enal
CID 169459378
1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene
CID 79015854
2-methyl-1-nitro-4-[(E)-2-phenylethenyl]benzene
CID 101353139
N,N-didecyl-4-[2-[6-[2-(3-fluoro-4-nitrophenyl)ethenyl]-3-pyridinyl]ethenyl]aniline
CID 67930479

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline?
The IUPAC name of 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline (CID 59085127) is 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline is Nc1ccc(/C=C/c2ccc([N+](=O)[O-])c(F)c2)cc1.
What is the InChIKey of 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline?
The InChIKey is FRDKSUUHJIVNFI-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H11FN2O2/c15-13-9-11(5-8-14(13)17(18)19)2-1-10-3-6-12(16)7-4-10/h1-9H,16H2/b2-1+.
What are the key properties of 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline?
4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline has a molecular weight of 258.25 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline is sourced from PubChem (CID 59085127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).