4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one

C17H22F2O3 — CID 54289858

IUPAC4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one
SMILESCC(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2O3/c1-11(20)17(2,3)16(22-15-6-4-5-9-21-15)13-8-7-12(18)10-14(13)19/h7-8,10,15-16H,4-6,9H2,1-3H3
InChIKeyRWSODPFGKYIHIA-UHFFFAOYSA-N
MW312.36 g/mol
LogP4.16
Rot. Bonds5

About 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one

4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one (PubChem CID 54289858) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one
PubChem CID54289858
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Name4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one
SMILESCC(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2O3/c1-11(20)17(2,3)16(22-15-6-4-5-9-21-15)13-8-7-12(18)10-14(13)19/h7-8,10,15-16H,4-6,9H2,1-3H3
InChIKeyRWSODPFGKYIHIA-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573510
5-Ethyl-6-(2-fluorophenyl)-3,3-dimethyloxane-2,4-dione
CID 550684
6-(2-Fluorophenyl)-3,3,5,5-tetramethyldihydro-2H-pyran-2,4(3H)-dione
CID 551068
1-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 573406
3-(4-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573487
3-(2-Fluorophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 2893816
4-Ethyl-3-(4-fluorophenyl)-2-oxaspiro[5.5]undecane-1,5-dione
CID 573634
6-(4-Fluorophenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 2857871
2-Methoxy-3-(2-methylbut-3-en-2-yl)-6-phenyloxan-4-one
CID 168285589
Diisopropyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
CID 56724841
(2R,3R,6R)-3,6-dimethyl-2-phenyloxan-4-one
CID 9837133
2-(3-Fluorophenyl)oxan-4-one
CID 64107268

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one?
The IUPAC name of 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one (CID 54289858) is 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one?
The canonical SMILES for 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one is CC(=O)C(C)(C)C(OC1CCCCO1)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one?
The InChIKey is RWSODPFGKYIHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O3/c1-11(20)17(2,3)16(22-15-6-4-5-9-21-15)13-8-7-12(18)10-14(13)19/h7-8,10,15-16H,4-6,9H2,1-3H3.
What are the key properties of 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one?
4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one has a molecular weight of 312.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-3,3-dimethyl-4-(oxan-2-yloxy)butan-2-one is sourced from PubChem (CID 54289858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).