3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one

C11H12F2O3 — CID 79493020

IUPAC3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one
SMILESCOC(OC)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C11H12F2O3/c1-15-11(16-2)10(14)6-7-5-8(12)3-4-9(7)13/h3-5,11H,6H2,1-2H3
InChIKeyYFGUWQKKXLGLSS-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.70
Rot. Bonds5

About 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one

3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one (PubChem CID 79493020) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one
PubChem CID79493020
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one
SMILESCOC(OC)C(=O)Cc1cc(F)ccc1F
InChIInChI=1S/C11H12F2O3/c1-15-11(16-2)10(14)6-7-5-8(12)3-4-9(7)13/h3-5,11H,6H2,1-2H3
InChIKeyYFGUWQKKXLGLSS-UHFFFAOYSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluorophenyl)-3-(methylamino)butan-2-one
CID 116564926
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
1-(5-chloro-2-fluorophenyl)-3-methoxybutan-2-one
CID 103048080
propan-2-yl 3-(2,5-difluorophenyl)-2-oxopropanoate
CID 18370385
3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one
CID 79492729
4-(2,5-difluorophenyl)-1-methoxybutan-2-one
CID 62320357
2-(2,5-difluorophenyl)acetamide
CID 21245498
2-(2,5-difluorophenyl)acetate
CID 6951702
1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 103048145
2-ethyl-1,4-difluorobenzene
CID 23202513
1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one
CID 114347367
1-(2,4-difluorophenyl)-3-(2,5-difluorophenyl)propan-2-one
CID 64558874

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one?
The IUPAC name of 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one (CID 79493020) is 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one?
The canonical SMILES for 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one is COC(OC)C(=O)Cc1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one?
The InChIKey is YFGUWQKKXLGLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-15-11(16-2)10(14)6-7-5-8(12)3-4-9(7)13/h3-5,11H,6H2,1-2H3.
What are the key properties of 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one?
3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one has a molecular weight of 230.21 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one is sourced from PubChem (CID 79493020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).