1-(2,6-difluorophenyl)-2-ethoxybutan-1-one

C12H14F2O2 — CID 116707435

IUPAC1-(2,6-difluorophenyl)-2-ethoxybutan-1-one
SMILESCCOC(CC)C(=O)c1c(F)cccc1F
InChIInChI=1S/C12H14F2O2/c1-3-10(16-4-2)12(15)11-8(13)6-5-7-9(11)14/h5-7,10H,3-4H2,1-2H3
InChIKeyDBAVQPRVFLGSOF-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.96
Rot. Bonds5

About 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one

1-(2,6-difluorophenyl)-2-ethoxybutan-1-one (PubChem CID 116707435) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-ethoxybutan-1-one
PubChem CID116707435
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-(2,6-difluorophenyl)-2-ethoxybutan-1-one
SMILESCCOC(CC)C(=O)c1c(F)cccc1F
InChIInChI=1S/C12H14F2O2/c1-3-10(16-4-2)12(15)11-8(13)6-5-7-9(11)14/h5-7,10H,3-4H2,1-2H3
InChIKeyDBAVQPRVFLGSOF-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylphenyl)-2-ethoxybutan-1-one
CID 116707669
1-(2,6-difluorophenyl)-2-phenylbutan-1-one
CID 114972889
ethyl 2,6-difluorobenzoate
CID 519631
2-(2,2-diethoxyethoxy)-6-fluorobenzamide
CID 63630436
2-ethoxy-1-(3-ethoxyphenyl)butan-1-one
CID 116707614
2-ethoxy-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116707692
1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one
CID 67667335
1-(2-amino-4-methyl-3-pyridinyl)-2-ethoxybutan-1-one
CID 116707609
2-ethoxy-1-quinolin-5-ylbutan-1-one
CID 116707471
1-(3-bromo-2-fluorophenyl)-2-ethoxypentan-1-one
CID 106644947
2-ethoxy-3-(2-fluorophenyl)sulfanylpropanoic acid
CID 63099095
2-ethoxy-1-(2-methylthiophen-3-yl)butan-1-one
CID 102831100

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one?
The IUPAC name of 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one (CID 116707435) is 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one is CCOC(CC)C(=O)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one?
The InChIKey is DBAVQPRVFLGSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-10(16-4-2)12(15)11-8(13)6-5-7-9(11)14/h5-7,10H,3-4H2,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one?
1-(2,6-difluorophenyl)-2-ethoxybutan-1-one has a molecular weight of 228.24 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-ethoxybutan-1-one is sourced from PubChem (CID 116707435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).