4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

C12H12F4O2 — CID 142460459

IUPAC4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCC(C)CC(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H12F4O2/c1-6(2)3-7(17)5-18-12-10(15)8(13)4-9(14)11(12)16/h4,6H,3,5H2,1-2H3
InChIKeyXRYDQJALWAOSOH-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.24
Rot. Bonds5

About 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 142460459) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

Compound Name4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
PubChem CID142460459
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Name4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCC(C)CC(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H12F4O2/c1-6(2)3-7(17)5-18-12-10(15)8(13)4-9(14)11(12)16/h4,6H,3,5H2,1-2H3
InChIKeyXRYDQJALWAOSOH-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 2544338
1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374
1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
CID 158027862
2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid
CID 170381930
methyl 4-hydroxy-3-methyl-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 145399399
(3R)-3-(2,3,5,6-tetrafluorophenoxy)butanoic acid
CID 103548238
(2R)-1-(2,3,5,6-tetrafluorophenoxy)propan-2-amine
CID 103289142
1-(2,4-dimethylphenyl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 112778164
3-[[2-[(2-iodoacetyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 126729077
methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 126729026
1-(2,3,5,6-tetrafluorophenoxy)butan-2-ol
CID 103289730
5-amino-6-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptanoic acid
CID 155090138

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The IUPAC name of 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 142460459) is 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.
What is the SMILES notation for 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The canonical SMILES for 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is CC(C)CC(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The InChIKey is XRYDQJALWAOSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-6(2)3-7(17)5-18-12-10(15)8(13)4-9(14)11(12)16/h4,6H,3,5H2,1-2H3.
What are the key properties of 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 264.22 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 142460459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).