1-(3,4-difluorophenyl)-4-hydroxybutan-1-one

C10H10F2O2 — CID 82112355

IUPAC1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1ccc(F)c(F)c1
InChIInChI=1S/C10H10F2O2/c11-8-4-3-7(6-9(8)12)10(14)2-1-5-13/h3-4,6,13H,1-2,5H2
InChIKeyTYVROUIRFINFMO-UHFFFAOYSA-N
MW200.18 g/mol
LogP1.92
Rot. Bonds4

About 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one

1-(3,4-difluorophenyl)-4-hydroxybutan-1-one (PubChem CID 82112355) has the molecular formula C10H10F2O2 and a molecular weight of 200.18 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
PubChem CID82112355
Molecular FormulaC10H10F2O2
Molecular Weight200.18 g/mol
Exact Mass200.06
IUPAC Name1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
SMILESO=C(CCCO)c1ccc(F)c(F)c1
InChIInChI=1S/C10H10F2O2/c11-8-4-3-7(6-9(8)12)10(14)2-1-5-13/h3-4,6,13H,1-2,5H2
InChIKeyTYVROUIRFINFMO-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
5-(3,4-difluorophenyl)-5-oxopentanoate
CID 7009057
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
1-(aziridin-1-yl)-5-(3,4-difluorophenyl)pentane-1,5-dione
CID 94270185
1-(3,4-difluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726642
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
1-(2,5-difluorophenyl)-4-hydroxybutan-1-one
CID 70946452
1-(4-aminophenyl)-4-hydroxybutan-1-one
CID 53407117
4-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352843
4-hydroxy-1-(4-methylsulfanylphenyl)butan-1-one
CID 86219757
4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 106677471

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one (CID 82112355) is 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one is O=C(CCCO)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one?
The InChIKey is TYVROUIRFINFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2/c11-8-4-3-7(6-9(8)12)10(14)2-1-5-13/h3-4,6,13H,1-2,5H2.
What are the key properties of 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one?
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one has a molecular weight of 200.18 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 82112355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).