1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene

C14H6F5NO2 — CID 73129158

IUPAC1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(C=Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H6F5NO2/c15-10-9(11(16)13(18)14(19)12(10)17)6-3-7-1-4-8(5-2-7)20(21)22/h1-6H
InChIKeyPKLZVZYNSBVKJE-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.46
Rot. Bonds3

About 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene

1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene (PubChem CID 73129158) has the molecular formula C14H6F5NO2 and a molecular weight of 315.20 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene
PubChem CID73129158
Molecular FormulaC14H6F5NO2
Molecular Weight315.20 g/mol
Exact Mass315.03
IUPAC Name1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene
SMILESO=[N+]([O-])c1ccc(C=Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H6F5NO2/c15-10-9(11(16)13(18)14(19)12(10)17)6-3-7-1-4-8(5-2-7)20(21)22/h1-6H
InChIKeyPKLZVZYNSBVKJE-UHFFFAOYSA-N
XLogP4.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline
CID 173249376
1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-fluoro-4-[(E)-2-(4-nitrophenyl)sulfonylethenyl]benzene
CID 9036054
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
3-[2-(4-nitrophenyl)ethenyl]-1H-pyrrole
CID 67879707
1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 101089692

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene (CID 73129158) is 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene is O=[N+]([O-])c1ccc(C=Cc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene?
The InChIKey is PKLZVZYNSBVKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5NO2/c15-10-9(11(16)13(18)14(19)12(10)17)6-3-7-1-4-8(5-2-7)20(21)22/h1-6H.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene?
1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene has a molecular weight of 315.20 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[2-(4-nitrophenyl)ethenyl]benzene is sourced from PubChem (CID 73129158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).