(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol

C10H9Br3O — CID 129409004

IUPAC(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
SMILESO[C@@H](/C=C/c1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C10H9Br3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7,9,14H/b7-6+/t9-/m0/s1
InChIKeyNEZZTBRYQPJRFN-UCUJLANTSA-N
MW384.89 g/mol
LogP3.90
Rot. Bonds2

About (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol

(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol (PubChem CID 129409004) has the molecular formula C10H9Br3O and a molecular weight of 384.89 g/mol. Its IUPAC name is (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
PubChem CID129409004
Molecular FormulaC10H9Br3O
Molecular Weight384.89 g/mol
Exact Mass381.82
IUPAC Name(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
SMILESO[C@@H](/C=C/c1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C10H9Br3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7,9,14H/b7-6+/t9-/m0/s1
InChIKeyNEZZTBRYQPJRFN-UCUJLANTSA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenylprop-2-ene-1,1-diol
CID 54432533
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one
CID 153310935
(1E,3R,5S,6E)-1,7-diphenylhepta-1,6-diene-3,5-diol
CID 122402908
(1E,3S,4S)-4-ethyl-4-methyl-1-phenylhexa-1,5-dien-3-ol
CID 100923978
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
(E,2R)-4-(4-bromophenyl)-1,1,1-trichlorobut-3-en-2-ol
CID 125476149
(E,1S,2S)-1-bromo-1-nitro-4-phenylbut-3-en-2-ol
CID 25111497
(E,2R,3R,4S)-6-phenylhex-5-ene-1,2,3,4-tetrol
CID 71511914
1-phenylpent-1-en-4-yn-3-ol
CID 570771

Frequently Asked Questions

What is the IUPAC name of (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol?
The IUPAC name of (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol (CID 129409004) is (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol.
What is the SMILES notation for (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol?
The canonical SMILES for (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol is O[C@@H](/C=C/c1ccccc1)C(Br)(Br)Br.
What is the InChIKey of (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol?
The InChIKey is NEZZTBRYQPJRFN-UCUJLANTSA-N. The full InChI is InChI=1S/C10H9Br3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-7,9,14H/b7-6+/t9-/m0/s1.
What are the key properties of (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol?
(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol has a molecular weight of 384.89 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol is sourced from PubChem (CID 129409004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).