1,1,1-trichlorobut-3-en-2-ylbenzene

C10H9Cl3 — CID 71393559

IUPAC1,1,1-trichlorobut-3-en-2-ylbenzene
SMILESC=CC(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3/c1-2-9(10(11,12)13)8-6-4-3-5-7-8/h2-7,9H,1H2
InChIKeyXBZHYVFPDGYMCL-UHFFFAOYSA-N
MW235.54 g/mol
LogP4.33
Rot. Bonds2

About 1,1,1-trichlorobut-3-en-2-ylbenzene

1,1,1-trichlorobut-3-en-2-ylbenzene (PubChem CID 71393559) has the molecular formula C10H9Cl3 and a molecular weight of 235.54 g/mol. Its IUPAC name is 1,1,1-trichlorobut-3-en-2-ylbenzene.

Molecular Properties

Compound Name1,1,1-trichlorobut-3-en-2-ylbenzene
PubChem CID71393559
Molecular FormulaC10H9Cl3
Molecular Weight235.54 g/mol
Exact Mass233.98
IUPAC Name1,1,1-trichlorobut-3-en-2-ylbenzene
SMILESC=CC(c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H9Cl3/c1-2-9(10(11,12)13)8-6-4-3-5-7-8/h2-7,9H,1H2
InChIKeyXBZHYVFPDGYMCL-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.54
LogP ≤ 54.33
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

(3R,4R)-2,2,3-trimethyl-4-phenylhex-5-en-3-ol
CID 102279289
(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
(1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene
CID 102528016
[(1R)-1-chloroprop-2-enyl]benzene
CID 94848346
1-chloroprop-2-enylbenzene
CID 11768772
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
penta-1,4-dien-3-ylbenzene
CID 15879286
(2S,3R)-2-cyclopropyl-3-phenylpent-4-en-2-ol
CID 122546090
(2R,3R)-2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 134955660
2-hydroxy-1,2,3-triphenylpent-4-en-1-one
CID 11370873
benzene;1-phenylprop-2-en-1-ol
CID 174884403
CID 147982953
CID 147982953

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichlorobut-3-en-2-ylbenzene?
The IUPAC name of 1,1,1-trichlorobut-3-en-2-ylbenzene (CID 71393559) is 1,1,1-trichlorobut-3-en-2-ylbenzene.
What is the SMILES notation for 1,1,1-trichlorobut-3-en-2-ylbenzene?
The canonical SMILES for 1,1,1-trichlorobut-3-en-2-ylbenzene is C=CC(c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichlorobut-3-en-2-ylbenzene?
The InChIKey is XBZHYVFPDGYMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3/c1-2-9(10(11,12)13)8-6-4-3-5-7-8/h2-7,9H,1H2.
What are the key properties of 1,1,1-trichlorobut-3-en-2-ylbenzene?
1,1,1-trichlorobut-3-en-2-ylbenzene has a molecular weight of 235.54 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorobut-3-en-2-ylbenzene is sourced from PubChem (CID 71393559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).