[(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene

C13H14BrF3 — CID 90344339

IUPAC[(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene
SMILESFC(F)(F)/C=C/C(Br)CCCc1ccccc1
InChIInChI=1S/C13H14BrF3/c14-12(9-10-13(15,16)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,12H,4,7-8H2/b10-9+
InChIKeyXTLKWINMSSEERS-MDZDMXLPSA-N
MW307.15 g/mol
LogP4.89
Rot. Bonds5

About [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene

[(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene (PubChem CID 90344339) has the molecular formula C13H14BrF3 and a molecular weight of 307.15 g/mol. Its IUPAC name is [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene.

Molecular Properties

Compound Name[(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene
PubChem CID90344339
Molecular FormulaC13H14BrF3
Molecular Weight307.15 g/mol
Exact Mass306.02
IUPAC Name[(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene
SMILESFC(F)(F)/C=C/C(Br)CCCc1ccccc1
InChIInChI=1S/C13H14BrF3/c14-12(9-10-13(15,16)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,12H,4,7-8H2/b10-9+
InChIKeyXTLKWINMSSEERS-MDZDMXLPSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 121216418
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[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluoro-1-phenyldodecan-4-ol
CID 162347931
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
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(E)-6,6,6-trifluoro-1-phenylmethoxyhex-4-en-3-ol
CID 10491564
4-bromo-2,2-dimethyl-7-phenylheptan-3-one
CID 13371234
4,4,4-trifluorobut-2-enylbenzene
CID 12591112
[4-(bromomethyl)-5,5-dimethylhexyl]benzene
CID 83141914
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CID 68565292
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CID 122403746

Frequently Asked Questions

What is the IUPAC name of [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene?
The IUPAC name of [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene (CID 90344339) is [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene.
What is the SMILES notation for [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene?
The canonical SMILES for [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene is FC(F)(F)/C=C/C(Br)CCCc1ccccc1.
What is the InChIKey of [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene?
The InChIKey is XTLKWINMSSEERS-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H14BrF3/c14-12(9-10-13(15,16)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10,12H,4,7-8H2/b10-9+.
What are the key properties of [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene?
[(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene has a molecular weight of 307.15 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-bromo-7,7,7-trifluorohept-5-enyl]benzene is sourced from PubChem (CID 90344339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).