1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone

C11H12F2O3 — CID 107512699

IUPAC1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone
SMILESCOC(OC)C(=O)c1ccc(C)c(F)c1F
InChIInChI=1S/C11H12F2O3/c1-6-4-5-7(9(13)8(6)12)10(14)11(15-2)16-3/h4-5,11H,1-3H3
InChIKeyPHWAFQOQDOPYJP-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.07
Rot. Bonds4

About 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone

1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone (PubChem CID 107512699) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone
PubChem CID107512699
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone
SMILESCOC(OC)C(=O)c1ccc(C)c(F)c1F
InChIInChI=1S/C11H12F2O3/c1-6-4-5-7(9(13)8(6)12)10(14)11(15-2)16-3/h4-5,11H,1-3H3
InChIKeyPHWAFQOQDOPYJP-UHFFFAOYSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.07
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

2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514823
2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylpentan-1-one
CID 107514834
2,3-difluoro-N-methoxy-4-methylbenzamide
CID 168957228
1-(2-fluoro-3-phenylphenyl)-2,2-dimethoxyethanone
CID 174747558
2-amino-1-(2,3-difluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107514837
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
(2,3-difluoro-4-methylphenyl) 2,3-difluoro-4-methylbenzoate
CID 20705660
[2-(difluoromethoxy)phenyl]-(2,3-difluoro-4-methylphenyl)methanone
CID 107515050
1-(2,3-difluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 58180939
(2,3-difluoro-4-methylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 107515193
1-(2,4-difluoro-3-methoxyphenyl)-2,2-difluoroethanone
CID 164895051
3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid
CID 170887172

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone (CID 107512699) is 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone is COC(OC)C(=O)c1ccc(C)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone?
The InChIKey is PHWAFQOQDOPYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-6-4-5-7(9(13)8(6)12)10(14)11(15-2)16-3/h4-5,11H,1-3H3.
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone?
1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone has a molecular weight of 230.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)-2,2-dimethoxyethanone is sourced from PubChem (CID 107512699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).