1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one

C14H18F2O2 — CID 116708851

IUPAC1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one
SMILESCCOC(C(=O)Cc1cccc(F)c1F)C(C)C
InChIInChI=1S/C14H18F2O2/c1-4-18-14(9(2)3)12(17)8-10-6-5-7-11(15)13(10)16/h5-7,9,14H,4,8H2,1-3H3
InChIKeyRTLWXFYLBJVABY-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.14
Rot. Bonds6

About 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one

1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one (PubChem CID 116708851) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one
PubChem CID116708851
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one
SMILESCCOC(C(=O)Cc1cccc(F)c1F)C(C)C
InChIInChI=1S/C14H18F2O2/c1-4-18-14(9(2)3)12(17)8-10-6-5-7-11(15)13(10)16/h5-7,9,14H,4,8H2,1-3H3
InChIKeyRTLWXFYLBJVABY-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708752
3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
CID 116549114
1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708626
3-ethoxy-1-(4-ethylphenyl)-4-methylpentan-2-one
CID 116708620
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-one
CID 116708613
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
5-amino-1-(2,3-difluorophenyl)hexan-2-one
CID 116571825
3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one
CID 116552117
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
1-(2,3-difluorophenyl)-3-methoxy-3-methylbutan-2-one
CID 79202390
1-(2,6-difluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 114931445
3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one
CID 116708767

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one?
The IUPAC name of 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one (CID 116708851) is 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one is CCOC(C(=O)Cc1cccc(F)c1F)C(C)C.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one?
The InChIKey is RTLWXFYLBJVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-4-18-14(9(2)3)12(17)8-10-6-5-7-11(15)13(10)16/h5-7,9,14H,4,8H2,1-3H3.
What are the key properties of 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one?
1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one has a molecular weight of 256.29 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one is sourced from PubChem (CID 116708851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).