1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone

C13H16F2O3 — CID 82005623

IUPAC1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1COCC(F)F
InChIInChI=1S/C13H16F2O3/c1-3-18-12-5-4-10(9(2)16)6-11(12)7-17-8-13(14)15/h4-6,13H,3,7-8H2,1-2H3
InChIKeyOBFNUWZIIORWJW-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.07
Rot. Bonds7

About 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone

1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone (PubChem CID 82005623) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
PubChem CID82005623
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1COCC(F)F
InChIInChI=1S/C13H16F2O3/c1-3-18-12-5-4-10(9(2)16)6-11(12)7-17-8-13(14)15/h4-6,13H,3,7-8H2,1-2H3
InChIKeyOBFNUWZIIORWJW-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
1-[4-ethoxy-3-(2-propan-2-yloxyethoxymethyl)phenyl]ethanone
CID 60862201
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
1-(3,4-diethoxyphenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147081
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
1-[4-methoxy-3-(2-methylpentoxymethyl)phenyl]ethanone
CID 103284445
(5-acetyl-2-ethoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629792
1-[4-ethoxy-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanone
CID 60683609
1-[4-ethoxy-3-(3-methylbutan-2-ylsulfonylmethyl)phenyl]ethanone
CID 103705371
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
(5-acetyl-2-ethoxyphenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678567
1-[4-(difluoromethoxy)-3-ethylphenyl]ethanone
CID 170996131

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone (CID 82005623) is 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1COCC(F)F.
What is the InChIKey of 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone?
The InChIKey is OBFNUWZIIORWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-3-18-12-5-4-10(9(2)16)6-11(12)7-17-8-13(14)15/h4-6,13H,3,7-8H2,1-2H3.
What are the key properties of 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone?
1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone has a molecular weight of 258.26 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 82005623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).