1,1,1-trifluoro-2-phenylbut-3-en-2-ol

C10H9F3O — CID 2734576

IUPAC1,1,1-trifluoro-2-phenylbut-3-en-2-ol
SMILESC=CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h2-7,14H,1H2
InChIKeyQZTXJLLJGFCKCH-UHFFFAOYSA-N
MW202.17 g/mol
LogP2.62
Rot. Bonds2

About 1,1,1-trifluoro-2-phenylbut-3-en-2-ol

1,1,1-trifluoro-2-phenylbut-3-en-2-ol (PubChem CID 2734576) has the molecular formula C10H9F3O and a molecular weight of 202.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-phenylbut-3-en-2-ol
PubChem CID2734576
Molecular FormulaC10H9F3O
Molecular Weight202.17 g/mol
Exact Mass202.06
IUPAC Name1,1,1-trifluoro-2-phenylbut-3-en-2-ol
SMILESC=CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h2-7,14H,1H2
InChIKeyQZTXJLLJGFCKCH-UHFFFAOYSA-N
XLogP2.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 52.62
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 1,1,1-trifluoro-2-phenylbut-3-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-phenylbut-3-en-2-ol (CID 2734576) is 1,1,1-trifluoro-2-phenylbut-3-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-phenylbut-3-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-phenylbut-3-en-2-ol is C=CC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-phenylbut-3-en-2-ol?
The InChIKey is QZTXJLLJGFCKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h2-7,14H,1H2.
What are the key properties of 1,1,1-trifluoro-2-phenylbut-3-en-2-ol?
1,1,1-trifluoro-2-phenylbut-3-en-2-ol has a molecular weight of 202.17 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-phenylbut-3-en-2-ol is sourced from PubChem (CID 2734576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).