1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one

C13H16F2O2 — CID 116708756

IUPAC1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
SMILESCCOC(C(=O)c1cc(F)ccc1F)C(C)C
InChIInChI=1S/C13H16F2O2/c1-4-17-13(8(2)3)12(16)10-7-9(14)5-6-11(10)15/h5-8,13H,4H2,1-3H3
InChIKeyNUXPOTWJKLIEPH-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.21
Rot. Bonds5

About 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one

1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one (PubChem CID 116708756) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
PubChem CID116708756
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
SMILESCCOC(C(=O)c1cc(F)ccc1F)C(C)C
InChIInChI=1S/C13H16F2O2/c1-4-17-13(8(2)3)12(16)10-7-9(14)5-6-11(10)15/h5-8,13H,4H2,1-3H3
InChIKeyNUXPOTWJKLIEPH-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708727
1-(2,5-difluorophenyl)-2-ethoxy-2-phenylethanone
CID 116751709
1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708626
1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456132
1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458391
2-amino-1-(2,5-difluorophenyl)-4-methylpentan-1-one
CID 82048981
2-bromo-1-(2,5-difluorophenyl)pentan-1-one
CID 82254695
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
propyl 2,5-difluorobenzoate
CID 43416946
2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 43412521
2-ethoxy-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116707692
ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
CID 62388777

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one?
The IUPAC name of 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one (CID 116708756) is 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one is CCOC(C(=O)c1cc(F)ccc1F)C(C)C.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one?
The InChIKey is NUXPOTWJKLIEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-4-17-13(8(2)3)12(16)10-7-9(14)5-6-11(10)15/h5-8,13H,4H2,1-3H3.
What are the key properties of 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one?
1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one has a molecular weight of 242.26 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one is sourced from PubChem (CID 116708756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).