2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol

C10H8BrF3O — CID 170770730

IUPAC2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol
SMILESC=CC(O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O/c1-2-9(15,10(12,13)14)7-3-5-8(11)6-4-7/h2-6,15H,1H2
InChIKeyILPYDCORKUAGDB-UHFFFAOYSA-N
MW281.07 g/mol
LogP3.38
Rot. Bonds2

About 2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol

2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol (PubChem CID 170770730) has the molecular formula C10H8BrF3O and a molecular weight of 281.07 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol
PubChem CID170770730
Molecular FormulaC10H8BrF3O
Molecular Weight281.07 g/mol
Exact Mass279.97
IUPAC Name2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol
SMILESC=CC(O)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O/c1-2-9(15,10(12,13)14)7-3-5-8(11)6-4-7/h2-6,15H,1H2
InChIKeyILPYDCORKUAGDB-UHFFFAOYSA-N
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.07
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol?
The IUPAC name of 2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol (CID 170770730) is 2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol?
The canonical SMILES for 2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol is C=CC(O)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol?
The InChIKey is ILPYDCORKUAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O/c1-2-9(15,10(12,13)14)7-3-5-8(11)6-4-7/h2-6,15H,1H2.
What are the key properties of 2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol?
2-(4-bromophenyl)-1,1,1-trifluorobut-3-en-2-ol has a molecular weight of 281.07 g/mol, XLogP of 3.38, 2 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-trifluorobut-3-en-2-ol is sourced from PubChem (CID 170770730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).