1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one

C13H17FO2 — CID 83988127

IUPAC1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one
SMILESCCOc1ccc(F)c(C(=O)CC(C)C)c1
InChIInChI=1S/C13H17FO2/c1-4-16-10-5-6-12(14)11(8-10)13(15)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyALCSEFPFWINWPK-UHFFFAOYSA-N
MW224.27 g/mol
LogP3.45
Rot. Bonds5

About 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one

1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one (PubChem CID 83988127) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one
PubChem CID83988127
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one
SMILESCCOc1ccc(F)c(C(=O)CC(C)C)c1
InChIInChI=1S/C13H17FO2/c1-4-16-10-5-6-12(14)11(8-10)13(15)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyALCSEFPFWINWPK-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 ≤ 500224.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988101
1-(2-fluoro-5-methoxyphenyl)propan-1-one
CID 71322080
1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one
CID 126979999
5-(2-aminopropoxy)-2-fluorobenzoic acid;hydrochloride
CID 170915770
1-(2-fluoro-5-propoxyphenyl)ethanone
CID 83988784
2-bromo-1-[2-(difluoromethyl)-5-ethoxyphenyl]propan-1-one
CID 134618617
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
CID 83987880
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
CID 107537908
2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154091734
1-[5-ethoxy-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118802174
2-amino-2-(4-ethoxy-2-fluorophenyl)acetic acid
CID 84679537

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one (CID 83988127) is 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one is CCOc1ccc(F)c(C(=O)CC(C)C)c1.
What is the InChIKey of 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one?
The InChIKey is ALCSEFPFWINWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-16-10-5-6-12(14)11(8-10)13(15)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one?
1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one has a molecular weight of 224.27 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 1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one is sourced from PubChem (CID 83988127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).