2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol

C16H10BrF3O — CID 102327347

IUPAC2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
SMILESOC(C#Cc1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H10BrF3O/c17-14-8-6-13(7-9-14)15(21,16(18,19)20)11-10-12-4-2-1-3-5-12/h1-9,21H
InChIKeyGQGXHJGWWBPOTI-UHFFFAOYSA-N
MW355.15 g/mol
LogP4.25
Rot. Bonds1

About 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol

2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol (PubChem CID 102327347) has the molecular formula C16H10BrF3O and a molecular weight of 355.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
PubChem CID102327347
Molecular FormulaC16H10BrF3O
Molecular Weight355.15 g/mol
Exact Mass353.99
IUPAC Name2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol
SMILESOC(C#Cc1ccccc1)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H10BrF3O/c17-14-8-6-13(7-9-14)15(21,16(18,19)20)11-10-12-4-2-1-3-5-12/h1-9,21H
InChIKeyGQGXHJGWWBPOTI-UHFFFAOYSA-N
XLogP4.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

p-Bromobenzhydryl alcohol
CID 98221
1-(4-Bromophenyl)-5-(diethylamino)-1-phenylpent-3-yn-1-ol hydrochloride
CID 2892664
Bis(4-bromophenyl)(phenyl)methanol
CID 4152948
1-(4-Bromophenyl)-2,2,2-trifluoroethanol
CID 11219024
2-(4-Bromophenyl)propan-2-ol
CID 12681920
1-(4-Bromophenyl)-2-phenylethan-1-ol
CID 10858776
4-Bromo-alpha-cyclopropyl-alpha-methylbenzyl alcohol
CID 91987
(Perfluorobutyl)-4-bromophenylmethanol
CID 46217842
2-(4-Bromophenyl)-4-ethylhexane-2,4-diol
CID 30497
2,4-Pentanediol, 2-(p-bromophenyl)-4-methyl-
CID 210211
(r)-(4-Bromophenyl)(phenyl)methanol
CID 778573
2-(4-Bromophenyl)pent-4-en-2-ol
CID 11459122

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The IUPAC name of 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol (CID 102327347) is 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The canonical SMILES for 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol is OC(C#Cc1ccccc1)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
The InChIKey is GQGXHJGWWBPOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3O/c17-14-8-6-13(7-9-14)15(21,16(18,19)20)11-10-12-4-2-1-3-5-12/h1-9,21H.
What are the key properties of 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol?
2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol has a molecular weight of 355.15 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1,1,1-trifluoro-4-phenylbut-3-yn-2-ol is sourced from PubChem (CID 102327347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).