1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone

C12H11F5O2 — CID 156763482

IUPAC1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)CC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F5O2/c1-7(18)8-2-4-9(5-3-8)10(19)6-11(13,14)12(15,16)17/h2-5,10,19H,6H2,1H3
InChIKeyFQZTZXUYBCSFSP-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone

1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone (PubChem CID 156763482) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone
PubChem CID156763482
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)CC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H11F5O2/c1-7(18)8-2-4-9(5-3-8)10(19)6-11(13,14)12(15,16)17/h2-5,10,19H,6H2,1H3
InChIKeyFQZTZXUYBCSFSP-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-hydroxy-2-methoxyethyl)phenyl]ethanone
CID 173353549
1-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl)phenyl]ethanone
CID 156763840
1-[4-[4-(1-hydroxypropyl)phenyl]phenyl]ethanone
CID 91137941
1-[4-(dihydroxymethyl)phenyl]ethanone
CID 66714715
1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone
CID 156763228
1-(4-butan-2-yloxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763584
1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558
dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
CID 90933922
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(4-methylphenyl)heptan-1-ol
CID 156764052
4-acetyl(11C)benzoic acid
CID 11205952
(1S)-4,4,4-trifluoro-1-[4-[(1S)-4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]phenyl]-3-(trifluoromethyl)butane-1,3-diol
CID 95906606
1-[4-(1-fluoropropyl)phenyl]ethanone
CID 84614625

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone?
The IUPAC name of 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone (CID 156763482) is 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone is CC(=O)c1ccc(C(O)CC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone?
The InChIKey is FQZTZXUYBCSFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c1-7(18)8-2-4-9(5-3-8)10(19)6-11(13,14)12(15,16)17/h2-5,10,19H,6H2,1H3.
What are the key properties of 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone?
1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone has a molecular weight of 282.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)phenyl]ethanone is sourced from PubChem (CID 156763482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).