1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene

C9H5BrF3NO2 — CID 12052589

IUPAC1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESO=[N+]([O-])/C=C(/c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H5BrF3NO2/c10-7-3-1-6(2-4-7)8(5-14(15)16)9(11,12)13/h1-5H/b8-5-
InChIKeyBISORMBTQFWCGH-YVMONPNESA-N
MW296.04 g/mol
LogP3.63
Rot. Bonds2

About 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene

1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (PubChem CID 12052589) has the molecular formula C9H5BrF3NO2 and a molecular weight of 296.04 g/mol. Its IUPAC name is 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
PubChem CID12052589
Molecular FormulaC9H5BrF3NO2
Molecular Weight296.04 g/mol
Exact Mass294.95
IUPAC Name1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
SMILESO=[N+]([O-])/C=C(/c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H5BrF3NO2/c10-7-3-1-6(2-4-7)8(5-14(15)16)9(11,12)13/h1-5H/b8-5-
InChIKeyBISORMBTQFWCGH-YVMONPNESA-N
XLogP3.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.04
LogP ≤ 53.63
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

trans-4-Bromo-beta-nitrostyrene
CID 688204
trans-2-Bromo-beta-nitrostyrene
CID 5383480
Trans-3-bromo-beta-nitrostyrene
CID 5952498
2-Bromo-4-fluoro-1-((E)-2-nitrovinyl)benzene
CID 44118300
2-Bromo-1-fluoro-4-(2-nitroethenyl)benzene
CID 61614622
1-bromo-4-[(Z)-2-nitroethenyl]benzene
CID 92523898
1-Bromo-2-fluoro-3-(2-nitroethenyl)benzene
CID 75366232
1-Nitro-2-phenyl-3,3,3-trifluoro-1-propene
CID 102227071
3,3,3-Trifluoro-1-nitro-2-phenylprop-1-ene
CID 129876924
[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene
CID 134862453
1-Bromo-4-(2-nitro-vinyl)-benzene
CID 274841
1-Bromo-4-[fluoro(nitro)methyl]benzene
CID 11299267

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The IUPAC name of 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene (CID 12052589) is 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is O=[N+]([O-])/C=C(/c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
The InChIKey is BISORMBTQFWCGH-YVMONPNESA-N. The full InChI is InChI=1S/C9H5BrF3NO2/c10-7-3-1-6(2-4-7)8(5-14(15)16)9(11,12)13/h1-5H/b8-5-.
What are the key properties of 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene?
1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene has a molecular weight of 296.04 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(Z)-3,3,3-trifluoro-1-nitroprop-1-en-2-yl]benzene is sourced from PubChem (CID 12052589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).