4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one

C10H9F3O2 — CID 106677471

IUPAC4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESO=C(CCCO)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H9F3O2/c11-7-4-3-6(9(12)10(7)13)8(15)2-1-5-14/h3-4,14H,1-2,5H2
InChIKeyITFPQQZTHLWRBM-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.06
Rot. Bonds4

About 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one

4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one (PubChem CID 106677471) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
PubChem CID106677471
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESO=C(CCCO)c1ccc(F)c(F)c1F
InChIInChI=1S/C10H9F3O2/c11-7-4-3-6(9(12)10(7)13)8(15)2-1-5-14/h3-4,14H,1-2,5H2
InChIKeyITFPQQZTHLWRBM-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
CID 115792229
4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 65092549
1-(2,5-difluorophenyl)-4-hydroxybutan-1-one
CID 70946452
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
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1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
CID 103147247
3-(2-methylphenyl)-1-(2,3,4-trifluorophenyl)propan-1-one
CID 105099017
7-amino-1-(2,3-difluoro-4-methylphenyl)heptan-1-one
CID 107514831
2-(2-fluorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
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2-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
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N,2,3,4-tetrafluorobenzamide
CID 91055455

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one?
The IUPAC name of 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one (CID 106677471) is 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one.
What is the SMILES notation for 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one?
The canonical SMILES for 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one is O=C(CCCO)c1ccc(F)c(F)c1F.
What is the InChIKey of 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one?
The InChIKey is ITFPQQZTHLWRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-7-4-3-6(9(12)10(7)13)8(15)2-1-5-14/h3-4,14H,1-2,5H2.
What are the key properties of 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one?
4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one has a molecular weight of 218.17 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one is sourced from PubChem (CID 106677471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).