1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene

C9H4F5NO2 — CID 14067321

IUPAC1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene
SMILESO=[N+]([O-])c1cccc(/C(F)=C(\F)C(F)(F)F)c1
InChIInChI=1S/C9H4F5NO2/c10-7(8(11)9(12,13)14)5-2-1-3-6(4-5)15(16)17/h1-4H/b8-7+
InChIKeyFRUACAFLQBXCNL-BQYQJAHWSA-N
MW253.13 g/mol
LogP3.76
Rot. Bonds2

About 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene

1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene (PubChem CID 14067321) has the molecular formula C9H4F5NO2 and a molecular weight of 253.13 g/mol. Its IUPAC name is 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene
PubChem CID14067321
Molecular FormulaC9H4F5NO2
Molecular Weight253.13 g/mol
Exact Mass253.02
IUPAC Name1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene
SMILESO=[N+]([O-])c1cccc(/C(F)=C(\F)C(F)(F)F)c1
InChIInChI=1S/C9H4F5NO2/c10-7(8(11)9(12,13)14)5-2-1-3-6(4-5)15(16)17/h1-4H/b8-7+
InChIKeyFRUACAFLQBXCNL-BQYQJAHWSA-N
XLogP3.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
CID 11788684
(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
CID 5347929
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
4-(3-nitrobenzoyl)benzoic acid
CID 803392
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene
CID 12566938
benzamide;3-nitrobenzoic acid
CID 139144379

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene?
The IUPAC name of 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene (CID 14067321) is 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene.
What is the SMILES notation for 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene?
The canonical SMILES for 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene is O=[N+]([O-])c1cccc(/C(F)=C(\F)C(F)(F)F)c1.
What is the InChIKey of 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene?
The InChIKey is FRUACAFLQBXCNL-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H4F5NO2/c10-7(8(11)9(12,13)14)5-2-1-3-6(4-5)15(16)17/h1-4H/b8-7+.
What are the key properties of 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene?
1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene has a molecular weight of 253.13 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]benzene is sourced from PubChem (CID 14067321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).