2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one

C13H17FO2 — CID 115792771

IUPAC2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
SMILESCCC(CC)C(=O)c1cccc(OC)c1F
InChIInChI=1S/C13H17FO2/c1-4-9(5-2)13(15)10-7-6-8-11(16-3)12(10)14/h6-9H,4-5H2,1-3H3
InChIKeyNKDQGULBUDYTQE-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.45
Rot. Bonds5

About 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one

2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one (PubChem CID 115792771) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
PubChem CID115792771
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
SMILESCCC(CC)C(=O)c1cccc(OC)c1F
InChIInChI=1S/C13H17FO2/c1-4-9(5-2)13(15)10-7-6-8-11(16-3)12(10)14/h6-9H,4-5H2,1-3H3
InChIKeyNKDQGULBUDYTQE-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2-fluoro-3-methoxyphenyl)methanone
CID 70479796
2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-phenylethanone
CID 103458248
1-(2-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 82807864
1-(2-fluoro-3-methoxyphenyl)prop-2-en-1-one
CID 103453675
1-(2-fluoro-3-methoxyphenyl)-2-methoxy-2-methylbutan-1-one
CID 116746583
6-amino-1-(2-fluoro-3-methoxyphenyl)-2-methylheptan-1-one
CID 116574297
1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785522
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995
2-(2-fluoro-3-methoxyphenyl)but-2-enoic acid
CID 174955352
2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone
CID 112575015

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one?
The IUPAC name of 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one (CID 115792771) is 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one is CCC(CC)C(=O)c1cccc(OC)c1F.
What is the InChIKey of 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one?
The InChIKey is NKDQGULBUDYTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-9(5-2)13(15)10-7-6-8-11(16-3)12(10)14/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one?
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one has a molecular weight of 224.28 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one is sourced from PubChem (CID 115792771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).