2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one

C11H9F3O3 — CID 146537121

IUPAC2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
SMILESC=C(O)C(=O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-7(15)10(16)8-2-4-9(5-3-8)17-6-11(12,13)14/h2-5,15H,1,6H2
InChIKeyRLSPFZMITKOCPH-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.88
Rot. Bonds4

About 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one

2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one (PubChem CID 146537121) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
PubChem CID146537121
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
SMILESC=C(O)C(=O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-7(15)10(16)8-2-4-9(5-3-8)17-6-11(12,13)14/h2-5,15H,1,6H2
InChIKeyRLSPFZMITKOCPH-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]ethanone
CID 176900313
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
2-methyl-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119187579
3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
CID 21068680
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
1-(3-iodopropoxy)-4-(2,2,2-trifluoroethoxy)benzene
CID 119093818
phenol;2,2,2-trifluoroethoxybenzene
CID 174967121
4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]benzoic acid
CID 18995384
4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid
CID 120702424
4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 46899049

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one (CID 146537121) is 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one is C=C(O)C(=O)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one?
The InChIKey is RLSPFZMITKOCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-7(15)10(16)8-2-4-9(5-3-8)17-6-11(12,13)14/h2-5,15H,1,6H2.
What are the key properties of 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one?
2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one has a molecular weight of 246.18 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 146537121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).