1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one

C13H15F3O3 — CID 22949849

IUPAC1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
SMILESO=C(CCc1ccc(OCCCO)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c14-13(15,16)12(18)7-4-10-2-5-11(6-3-10)19-9-1-8-17/h2-3,5-6,17H,1,4,7-9H2
InChIKeyPAGRLZBLMYJEKE-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.51
Rot. Bonds7

About 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one

1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one (PubChem CID 22949849) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
PubChem CID22949849
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
SMILESO=C(CCc1ccc(OCCCO)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3O3/c14-13(15,16)12(18)7-4-10-2-5-11(6-3-10)19-9-1-8-17/h2-3,5-6,17H,1,4,7-9H2
InChIKeyPAGRLZBLMYJEKE-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
CID 70149800
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
CID 58149715

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one (CID 22949849) is 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one is O=C(CCc1ccc(OCCCO)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one?
The InChIKey is PAGRLZBLMYJEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c14-13(15,16)12(18)7-4-10-2-5-11(6-3-10)19-9-1-8-17/h2-3,5-6,17H,1,4,7-9H2.
What are the key properties of 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one?
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one has a molecular weight of 276.25 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one is sourced from PubChem (CID 22949849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).